16588-73-1 structure, C8H3F3N2O3

1-isocyanato-4-nitro-2-(trifluoromethyl)benzene

CAS No.

16588-73-1

Formula:

C8H3F3N2O3

Basic Info

Formula
C8H3F3N2O3
Molecular Weight
232.116
Exact Mass
232.01
LogP
3.1041
PSA
75.25
Synonyms

4-nitro-2-trifluoromethylphenyl isocyanate

4-Nitro-2-trifluormethyl-phenylisocyanat

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Properties

Density
1.509 g/mL at 25ºC(lit.)
Boiling Point
255-256ºC(lit.)
Flash Point
111 °F
Refractive Index
n20/D 1.5370(lit.)
Vapor Pressure
0.00445mmHg at 25°C

Safety Info

Safety Statements
S26; S36
Risk Statements
R10; R20/21/22; R36/37/38
HS Code
2929109000
RIDADR
UN 1993 3/PG 3
Hazard Codes

MSDS

SDS 1.0
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SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 19, 2017

Revision Date: Aug 19, 2017

1.Identification

1.1 GHS Product identifier

Product name 1-isocyanato-4-nitro-2-(trifluoromethyl)benzene

1.2 Other means of identification

Product number -
Other names 4-nitro-2-trifluoromethylphenyl isocyanate

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

Company MOLBASE (Shanghai) Biotechnology Co., Ltd.
Address Floor 4 & 5, Building 12, No. 1001 North Qinzhou Road,
Xuhui District, Shanghai, China
Telephone +86(21)64956998
Fax +86(21)54365166

1.5 Emergency phone number

Emergency phone number +86-400-6021-666
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 3

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

Skin irritation, Category 2

Eye irritation, Category 2

Acute toxicity - Inhalation, Category 4

Respiratory sensitization, Category 1

Specific target organ toxicity – single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H226 Flammable liquid and vapour

H302 Harmful if swallowed

H312 Harmful in contact with skin

H315 Causes skin irritation

H319 Causes serious eye irritation

H332 Harmful if inhaled

H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking.

P233 Keep container tightly closed.

P240 Ground and bond container and receiving equipment.

P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment.

P242 Use non-sparking tools.

P243 Take action to prevent static discharges.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

P284 [In case of inadequate ventilation] wear respiratory protection.

Response

P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower].

P370+P378 In case of fire: Use ... to extinguish.

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/…if you feel unwell.

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P312 Call a POISON CENTER/doctor/…if you feel unwell.

P321 Specific treatment (see ... on this label).

P362+P364 Take off contaminated clothing and wash it before reuse.

P332+P313 If skin irritation occurs: Get medical advice/attention.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P342+P311 If experiencing respiratory symptoms: Call a POISON CENTER/doctor/...

Storage

P403+P235 Store in a well-ventilated place. Keep cool.

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

3.Composition/information on ingredients

3.1 Substances

Chemical name Common names and synonyms CAS number EC number Concentration
1-isocyanato-4-nitro-2-(trifluoromethyl)benzene 1-isocyanato-4-nitro-2-(trifluoromethyl)benzene 16588-73-1 none 100%

4.First-aid measures

4.1 Description of necessary first-aid measures

General advice

Consult a physician. Show this safety data sheet to the doctor in attendance.

If inhaled

If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.

In case of skin contact

Wash off with soap and plenty of water. Consult a physician.

In case of eye contact

Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician.

If swallowed

Never give anything by mouth to an unconscious person. Rinse mouth with water. Consult a physician.

4.2 Most important symptoms/effects, acute and delayed

no data available

4.3 Indication of immediate medical attention and special treatment needed, if necessary

no data available

5.Fire-fighting measures

5.1 Extinguishing media

Suitable extinguishing media

Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.

5.2 Specific hazards arising from the chemical

no data available

5.3 Special protective actions for fire-fighters

Wear self-contained breathing apparatus for firefighting if necessary.

6.Accidental release measures

6.1 Personal precautions, protective equipment and emergency procedures

Use personal protective equipment. Avoid dust formation. Avoid breathing vapours, mist or gas. Ensure adequate ventilation. Evacuate personnel to safe areas. Avoid breathing dust. For personal protection see section 8.

6.2 Environmental precautions

Prevent further leakage or spillage if safe to do so. Do not let product enter drains. Discharge into the environment must be avoided.

6.3 Methods and materials for containment and cleaning up

Pick up and arrange disposal. Sweep up and shovel. Keep in suitable, closed containers for disposal.

7.Handling and storage

7.1 Precautions for safe handling

Avoid contact with skin and eyes. Avoid formation of dust and aerosols. Avoid exposure - obtain special instructions before use.Provide appropriate exhaust ventilation at places where dust is formed. For precautions see section 2.2.

7.2 Conditions for safe storage, including any incompatibilities

Store in cool place. Keep container tightly closed in a dry and well-ventilated place.

8.Exposure controls/personal protection

8.1 Control parameters

Occupational Exposure limit values

no data available

Biological limit values

no data available

8.2 Appropriate engineering controls

Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and at the end of workday.

8.3 Individual protection measures, such as personal protective equipment (PPE)

Eye/face protection

Safety glasses with side-shields conforming to EN166. Use equipment for eye protection tested and approved under appropriate government standards such as NIOSH (US) or EN 166(EU).

Skin protection

Wear impervious clothing. The type of protective equipment must be selected according to the concentration and amount of the dangerous substance at the specific workplace. Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique(without touching glove's outer surface) to avoid skin contact with this product. Dispose of contaminated gloves after use in accordance with applicable laws and good laboratory practices. Wash and dry hands. The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and the standard EN 374 derived from it.

Respiratory protection

Wear dust mask when handling large quantities.

Thermal hazards

no data available

9.Physical and chemical properties

Physical state no data available
Colour no data available
Odour no data available
Melting point/ freezing point no data available
Boiling point or initial boiling point and boiling range 255-256ºC(lit.)
Flammability no data available
Lower and upper explosion limit / flammability limit no data available
Flash point 43.89°C
Auto-ignition temperature no data available
Decomposition temperature no data available
pH no data available
Kinematic viscosity no data available
Solubility no data available
Partition coefficient n-octanol/water (log value) no data available
Vapour pressure 0.00445mmHg at 25°C
Density and/or relative density 1.509 g/mL at 25ºC(lit.)
Relative vapour density no data available
Particle characteristics no data available

10.Stability and reactivity

10.1 Reactivity

no data available

10.2 Chemical stability

Stable under recommended storage conditions.

10.3 Possibility of hazardous reactions

no data available

10.4 Conditions to avoid

no data available

10.5 Incompatible materials

no data available

10.6 Hazardous decomposition products

no data available

11.Toxicological information

Acute toxicity

  • Oral: no data available
  • Inhalation: no data available
  • Dermal: no data available

Skin corrosion/irritation

no data available

Serious eye damage/irritation

no data available

Respiratory or skin sensitization

no data available

Germ cell mutagenicity

no data available

Carcinogenicity

no data available

Reproductive toxicity

no data available

STOT-single exposure

no data available

STOT-repeated exposure

no data available

Aspiration hazard

no data available

12.Ecological information

12.1 Toxicity

  • Toxicity to fish: no data available
  • Toxicity to daphnia and other aquatic invertebrates: no data available
  • Toxicity to algae: no data available
  • Toxicity to microorganisms: no data available

12.2 Persistence and degradability

no data available

12.3 Bioaccumulative potential

no data available

12.4 Mobility in soil

no data available

12.5 Other adverse effects

no data available

13.Disposal considerations

13.1 Disposal methods

Product

The material can be disposed of by removal to a licensed chemical destruction plant or by controlled incineration with flue gas scrubbing. Do not contaminate water, foodstuffs, feed or seed by storage or disposal. Do not discharge to sewer systems.

Contaminated packaging

Containers can be triply rinsed (or equivalent) and offered for recycling or reconditioning. Alternatively, the packaging can be punctured to make it unusable for other purposes and then be disposed of in a sanitary landfill. Controlled incineration with flue gas scrubbing is possible for combustible packaging materials.

14.Transport information

14.1 UN Number

ADR/RID: UN1993 IMDG: UN1993 IATA: UN1993

14.2 UN Proper Shipping Name

ADR/RID: FLAMMABLE LIQUID, N.O.S.
IMDG: FLAMMABLE LIQUID, N.O.S.
IATA: FLAMMABLE LIQUID, N.O.S.

14.3 Transport hazard class(es)

ADR/RID: 3 IMDG: 3 IATA: 3

14.4 Packing group, if applicable

ADR/RID: III IMDG: III IATA: III

14.5 Environmental hazards

ADR/RID: no IMDG: no IATA: no

14.6 Special precautions for user

no data available

14.7 Transport in bulk according to Annex II of MARPOL 73/78 and the IBC Code

no data available

15.Regulatory information

15.1 Safety, health and environmental regulations specific for the product in question

Chemical name Common names and synonyms CAS number EC number
1-isocyanato-4-nitro-2-(trifluoromethyl)benzene 1-isocyanato-4-nitro-2-(trifluoromethyl)benzene 16588-73-1 none
European Inventory of Existing Commercial Chemical Substances (EINECS) Not Listed.
EC Inventory Not Listed.
United States Toxic Substances Control Act (TSCA) Inventory Not Listed.
China Catalog of Hazardous chemicals 2015 Not Listed.
New Zealand Inventory of Chemicals (NZIoC) Not Listed.
Philippines Inventory of Chemicals and Chemical Substances (PICCS) Not Listed.
Vietnam National Chemical Inventory Not Listed.
Chinese Chemical Inventory of Existing Chemical Substances (China IECSC) Not Listed.

16.Other information

Information on revision

Creation Date Aug 19, 2017
Revision Date Aug 19, 2017

Abbreviations and acronyms

  • CAS: Chemical Abstracts Service
  • ADR: European Agreement concerning the International Carriage of Dangerous Goods by Road
  • RID: Regulation concerning the International Carriage of Dangerous Goods by Rail
  • IMDG: International Maritime Dangerous Goods
  • IATA: International Air Transportation Association
  • TWA: Time Weighted Average
  • STEL: Short term exposure limit
  • LC50: Lethal Concentration 50%
  • LD50: Lethal Dose 50%
  • EC50: Effective Concentration 50%

References

  • IPCS - The International Chemical Safety Cards (ICSC), website: http://www.ilo.org/dyn/icsc/showcard.home
  • HSDB - Hazardous Substances Data Bank, website: https://toxnet.nlm.nih.gov/newtoxnet/hsdb.htm
  • IARC - International Agency for Research on Cancer, website: http://www.iarc.fr/
  • eChemPortal - The Global Portal to Information on Chemical Substances by OECD, website: http://www.echemportal.org/echemportal/index?pageID=0&request_locale=en
  • CAMEO Chemicals, website: http://cameochemicals.noaa.gov/search/simple
  • ChemIDplus, website: http://chem.sis.nlm.nih.gov/chemidplus/chemidlite.jsp
  • ERG - Emergency Response Guidebook by U.S. Department of Transportation, website: http://www.phmsa.dot.gov/hazmat/library/erg
  • Germany GESTIS-database on hazard substance, website: http://www.dguv.de/ifa/gestis/gestis-stoffdatenbank/index-2.jsp
  • ECHA - European Chemicals Agency, website: https://echa.europa.eu/

Disclaimer: The above information is believed to be correct but does not purport to be all inclusive and shall be used only as a guide. The information in this document is based on the present state of our knowledge and is applicable to the product with regard to appropriate safety precautions. It does not represent any guarantee of the properties of the product. We as supplier shall not be held liable for any damage resulting from handling or from contact with the above product.
MSDS
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Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
    Product name        : 4-Nitro-2-(trifluoromethyl)phenyl isocyanate    

Section 2. HAZARDS IDENTIFICATION
  Classification of the substance or mixture
    According to Regulation (EC) No1272/2008
    Flammable liquids (Category 3)
    Acute toxicity, Inhalation (Category 4)
    Acute toxicity, Dermal (Category 4)
    Acute toxicity, Oral (Category 4)
    Skin irritation (Category 2)
    Eye irritation (Category 2)
    Respiratory sensitization (Category 1)
    Specific target organ toxicity - single exposure (Category 3)
    According to European Directive 67/548/EEC as amended.
    Flammable. Harmful by inhalation, in contact with skin and if swallowed. Irritating to eyes, respiratory system
    and skin.
  Label elements
    Pictogram
    Signal word        Danger    
    Hazard statement(s)
    H226        Flammable liquid and vapour.    
    H302        Harmful if swallowed.    
    H312        Harmful in contact with skin.    
    H315        Causes skin irritation.    
    H319        Causes serious eye irritation.    
    H332        Harmful if inhaled.    
    H334        May cause allergy or asthma symptoms or breathing difficulties if inhaled.    
    H335        May cause respiratory irritation.    
    Precautionary statement(s)
    P261        Avoid breathing dust/ fume/ gas/ mist/ vapours/ spray.    
    P280        Wear protective gloves/ protective clothing.    
    P305 + P351 + P338        IF IN EYES: Rinse cautiously with water for several minutes. Remove    
    contact lenses, if present and easy to do. Continue rinsing.
    P342 + P311        If experiencing respiratory symptoms: Call a POISON CENTER or doctor/    
    physician.
    Hazard symbol(s)
    Xn        Harmful    
    R-phrase(s)
    R10        Flammable.    
    R20/21/22        Harmful by inhalation, in contact with skin and if swallowed.    
    R36/37/38        Irritating to eyes, respiratory system and skin.    
    S-phrase(s)
    S26        In case of contact with eyes, rinse immediately with plenty of water and    
    seek medical advice.
    S36        Wear suitable protective clothing.    
  Other hazards
    Lachrymator.

Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
    Formula        : C8H3F3N2O3    
    Molecular Weight        : 232,12 g/mol    
    CAS-No.        EC-No.        Index-No.        Classification        Concentration    
  4-Nitro-2-(trifluoromethyl)phenyl isocyanate
    16588-73-1        -        -        Flam. Liq. 3; Acute Tox. 4;        -    
    Skin Irrit. 2; Eye Irrit. 2; Resp.
    Sens. 1; STOT SE 3; H226,
    H302, H312, H315, H319,
    H332, H334, H335
    Xn, R10 - R20/21/22 -
    R36/37/38
    For the full text of the H-Statements mentioned in this Section, see Section 16.

Section 4. FIRST AID MEASURES
  General advice
    Consult a physician. Show this safety data sheet to the doctor in attendance.
  If inhaled
    If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.
  In case of skin contact
    Wash off with soap and plenty of water. Consult a physician.
  In case of eye contact
    Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician.
  If swallowed
    Do NOT induce vomiting. Never give anything by mouth to an unconscious person. Rinse mouth with water.
    Consult a physician.

Section 5. FIRE-FIGHTING MEASURES
  Suitable extinguishing media
    For small (incipient) fires, use media such as "alcohol" foam, dry chemical, or carbon dioxide. For large fires,
    apply water from as far as possible. Use very large quantities (flooding) of water applied as a mist or spray;
    solid streams of water may be ineffective. Cool all affected containers with flooding quantities of water.
  Special protective equipment for fire-fighters
    Wear self contained breathing apparatus for fire fighting if necessary.
  Further information
    Use water spray to cool unopened containers.

Section 6. ACCIDENTAL RELEASE MEASURES
  Personal precautions
    Use personal protective equipment. Avoid breathing vapors, mist or gas. Ensure adequate ventilation.
    Remove all sources of ignition. Evacuate personnel to safe areas. Beware of vapours accumulating to form
    explosive concentrations. Vapours can accumulate in low areas.
  Environmental precautions
    Prevent further leakage or spillage if safe to do so. Do not let product enter drains.
  Methods and materials for containment and cleaning up
    Contain spillage, and then collect with an electrically protected vacuum cleaner or by wet-brushing and place
    in container for disposal according to local regulations (see section 13).

Section 7. HANDLING AND STORAGE
  Precautions for safe handling
    Avoid contact with skin and eyes. Avoid inhalation of vapour or mist.
    Keep away from sources of ignition - No smoking. Take measures to prevent the build up of electrostatic
    charge.
  Conditions for safe storage
    Keep container tightly closed in a dry and well-ventilated place. Containers which are opened must be carefully
    resealed and kept upright to prevent leakage.
    Recommended storage temperature: 2 - 8 °C
    Store under inert gas. Moisture sensitive.

Section 8. EXPOSURE CONTROLS/PERSONAL PROTECTION
  Personal protective equipment
  Respiratory protection
    Where risk assessment shows air-purifying respirators are appropriate use a full-face respirator with
    multi-purpose combination (US) or type ABEK (EN 14387) respirator cartridges as a backup to
    engineering controls. If the respirator is the sole means of protection, use a full-face supplied air
    respirator. Use respirators and components tested and approved under appropriate government
    standards such as NIOSH (US) or CEN (EU).
  Hand protection
    Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique (without
    touching glove's outer surface) to avoid skin contact with this product. Dispose of contaminated gloves
    after use in accordance with applicable laws and good laboratory practices. Wash and dry hands.
    The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and the
    standard EN 374 derived from it.
  Eye protection
    Face shield and safety glasses Use equipment for eye protection tested and approved under appropriate
    government standards such as NIOSH (US) or EN 166(EU).
  Skin and body protection
    Complete suit protecting against chemicals, Flame retardant antistatic protective clothing, The type of
    protective equipment must be selected according to the concentration and amount of the dangerous
    substance at the specific workplace.
  Hygiene measures
    Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and at
    the end of workday.

Section 9. PHYSICAL AND CHEMICAL PROPERTIES
  Appearance
    Form        liquid    
    Colour        yellow    
  Safety data
    pH no data available
    Melting point        no data available    
    Boiling point        255 - 256 °C - lit.    
    Flash point        43,9 °C - closed cup    
    Ignition temperature no data available
    Lower explosion limit no data available
    Upper explosion limit no data available
    Density        1,509 g/cm3 at 25 °C    
    Water solubility        no data available    

Section 10. STABILITY AND REACTIVITY
  Chemical stability
    Stable under recommended storage conditions.
  Conditions to avoid
    Heat, flames and sparks.
  Materials to avoid
    Strong oxidizing agentsWater, Alcohols, Strong bases, Amines, acids, Strong oxidizing agents
  Hazardous decomposition products
    Hazardous decomposition products formed under fire conditions. - Carbon oxides, nitrogen oxides (NOx),
    Hydrogen fluoride

Section 11. TOXICOLOGICAL INFORMATION
  Acute toxicity
    no data available
  Skin corrosion/irritation
    no data available
  Serious eye damage/eye irritation
    no data available
  Respiratory or skin sensitization
    May cause allergic respiratory reaction.
  Germ cell mutagenicity
    no data available
  Carcinogenicity
    IARC: No component of this product present at levels greater than or equal to 0.1% is identified as
    probable, possible or confirmed human carcinogen by IARC.
  Reproductive toxicity
    no data available
  Specific target organ toxicity - single exposure
    Inhalation - May cause respiratory irritation.
  Specific target organ toxicity - repeated exposure
    no data available
  Aspiration hazard
    no data available
  Potential health effects
  Inhalation        Harmful if inhaled. Causes respiratory tract irritation.    
  Ingestion        Harmful if swallowed.    
  Skin        Harmful if absorbed through skin. Causes skin irritation.    
  Eyes
    Causes serious eye irritation.
  Signs and Symptoms of Exposure
    burning sensation, Cough, wheezing, laryngitis, Shortness of breath, Headache, Nausea, Vomiting
  Additional Information
    RTECS: Not available

Section 12. ECOLOGICAL INFORMATION
  Toxicity
    no data available
  Persistence and degradability
    no data available
  Bioaccumulative potential
    no data available
  Mobility in soil
    no data available
  PBT and vPvB assessment
    no data available
  Other adverse effects
    no data available

Section 13. DISPOSAL CONSIDERATIONS
  Product
    Burn in a chemical incinerator equipped with an afterburner and scrubber but exert extra care in igniting as
    this material is highly flammable. Offer surplus and non-recyclable solutions to a licensed disposal company.
    Contact a licensed professional waste disposal service to dispose of this material.
  Contaminated packaging
    Dispose of as unused product.

Section 14. TRANSPORT INFORMATION
  ADR/RID
    UN-Number: 1993 Class: 3        Packing group: III    
    Proper shipping name: FLAMMABLE LIQUID, N.O.S. (4-Nitro-2-(trifluoromethyl)phenyl isocyanate)
  IMDG
    UN-Number: 1993 Class: 3        Packing group: III        EMS-No: F-E, S-E    
    Proper shipping name: FLAMMABLE LIQUID, N.O.S. (4-Nitro-2-(trifluoromethyl)phenyl isocyanate)
    Marine pollutant: No
  IATA
    UN-Number: 1993 Class: 3        Packing group: III    
    Proper shipping name: Flammable liquid, n.o.s. (4-Nitro-2-(trifluoromethyl)phenyl isocyanate)



SECTION 15 - REGULATORY INFORMATION
N/A


SECTION 16 - ADDITIONAL INFORMATION
N/A

Spectrum

NMR Spectrum 1H NMR : Predict
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