100-17-4 structure, C7H7NO3

4-nitroanisole

CAS No.

100-17-4

Formula:

C7H7NO3

Basic Info

Formula
C7H7NO3
Molecular Weight
153.135
Exact Mass
153.043
LogP
2.1266
PSA
55.05
Synonyms

1-Methoxy-4-nitrobenzene

4-Nitroanisole

Benzene, 1-methoxy-4-nitro-

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Properties

Appearance & Physical State
beige crystalline solid
Density
1.233
Boiling Point
260ºC
Melting Point
51-53ºC
Flash Point
130ºC
Refractive Index
1.5070 (60ºC)
Water Solubility
0.468 g/L (20 ºC)
Stability
Stable. Incompatible with strong oxidizing agents, strong bases.
Storage Condition
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
Vapor Pressure
0.0203mmHg at 25°C

Safety Info

RTECS
BZ8800000
Safety Statements
S36/37
WGK Germany
1
Risk Statements
R68
HS Code
2909309090
RIDADR
UN 3458
Hazard Class
6.1
Packing Group
III
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 10, 2017

Revision Date: Aug 10, 2017

1.Identification

1.1 GHS Product identifier

Product name 4-nitroanisole

1.2 Other means of identification

Product number -
Other names 1-Methoxy-4-nitrobenzene

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

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H341 Suspected of causing genetic defects

H412 Harmful to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

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
4-nitroanisole 4-nitroanisole 100-17-4 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

Excerpt from ERG Guide 152 [Substances - Toxic (Combustible)]: Highly toxic, may be fatal if inhaled, swallowed or absorbed through skin. Contact with molten substance may cause severe burns to skin and eyes. Avoid any skin contact. Effects of contact or inhalation may be delayed. Fire may produce irritating, corrosive and/or toxic gases. Runoff from fire control or dilution water may be corrosive and/or toxic and cause pollution. (ERG, 2016)

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

Excerpt from ERG Guide 152 [Substances - Toxic (Combustible)]: SMALL FIRE: Dry chemical, CO2 or water spray. LARGE FIRE: Water spray, fog or regular foam. Move containers from fire area if you can do it without risk. Dike fire-control water for later disposal; do not scatter the material. Use water spray or fog; do not use straight streams. FIRE INVOLVING TANKS OR CAR/TRAILER LOADS: Fight fire from maximum distance or use unmanned hose holders or monitor nozzles. Do not get water inside containers. Cool containers with flooding quantities of water until well after fire is out. Withdraw immediately in case of rising sound from venting safety devices or discoloration of tank. ALWAYS stay away from tanks engulfed in fire. For massive fire, use unmanned hose holders or monitor nozzles; if this is impossible, withdraw from area and let fire burn. (ERG, 2016)

5.2 Specific hazards arising from the chemical

Excerpt from ERG Guide 152 [Substances - Toxic (Combustible)]: Combustible material: may burn but does not ignite readily. Containers may explode when heated. Runoff may pollute waterways. Substance may be transported in a molten form. (ERG, 2016)

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 beige crystalline solid
Colour no data available
Odour no data available
Melting point/ freezing point 144°C(lit.)
Boiling point or initial boiling point and boiling range 274°C(lit.)
Flammability no data available
Lower and upper explosion limit / flammability limit no data available
Flash point 63°C(lit.)
Auto-ignition temperature no data available
Decomposition temperature no data available
pH no data available
Kinematic viscosity no data available
Solubility In water:0.468 g/L (20 ºC)
Partition coefficient n-octanol/water (log value) no data available
Vapour pressure 0.0203mmHg at 25°C
Density and/or relative density 1.233
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

NITROANISOLE reacts explosively with (sodium hydroxide + zinc). It reacts vigorously with hydrogen + catalyst (at 250°C and 25500 mm Hg).

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: UN3458 IMDG: UN3458 IATA: UN3458

14.2 UN Proper Shipping Name

ADR/RID: NITROANISOLES, SOLID
IMDG: NITROANISOLES, SOLID
IATA: NITROANISOLES, SOLID

14.3 Transport hazard class(es)

ADR/RID: 6.1 IMDG: 6.1 IATA: 6.1

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
4-nitroanisole 4-nitroanisole 100-17-4 none
European Inventory of Existing Commercial Chemical Substances (EINECS) Listed.
EC Inventory Listed.
United States Toxic Substances Control Act (TSCA) Inventory Listed.
China Catalog of Hazardous chemicals 2015 Listed.
New Zealand Inventory of Chemicals (NZIoC) Not Listed.
Philippines Inventory of Chemicals and Chemical Substances (PICCS) Listed.
Vietnam National Chemical Inventory Not Listed.
Chinese Chemical Inventory of Existing Chemical Substances (China IECSC) Listed.

16.Other information

Information on revision

Creation Date Aug 10, 2017
Revision Date Aug 10, 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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Name: 4-Nitroanisole 99+% Material Safety Data Sheet
Synonym: 1-Methoxy-4-nitrobenzene
CAS: 100-17-4
Section 1 - Chemical Product   MSDS Name:4-Nitroanisole 99+% Material Safety Data Sheet
Synonym:1-Methoxy-4-nitrobenzene

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
100-17-4 4-Nitroanisole >99 202-825-3
Hazard Symbols: XN
Risk Phrases: 40

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Limited evidence of a carcinogenic effect.
Potential Health Effects
Eye:
May cause eye irritation. May cause eye burns.
Skin:
May cause skin irritation. If absorbed, causes symptoms similar to those of ingestion. May cause skin burns. Effects may be delayed.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Effects may be delayed. May cause respiratory tract irritation.
Chronic:
Not available.

Section 4 - FIRST AID MEASURES
  Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
If victim is conscious and alert, give 2-4 cupfuls of milk or water.
Never give anything by mouth to an unconscious person. Get medical aid immediately.
Inhalation:
Get medical aid immediately. Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen.
Notes to Physician:

Section 5 - FIRE FIGHTING MEASURES
  General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media:
For large fires, use water spray, fog, or alcohol-resistant foam.
For small fires, use dry chemical, carbon dioxide, halon, or water spray.

Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. Do not get water inside containers.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Use only in a well-ventilated area.
Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Use adequate general or local exhaust ventilation to keep airborne concentrations below the permissible exposure limits.
Exposure Limits CAS# 100-17-4: Russia: 3 mg/m3 TWA Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Solid
Color: colorless
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 260 deg C
Freezing/Melting Point: 54 deg C
Autoignition Temperature: 458 deg C ( 856.40 deg F)
Flash Point: 130 deg C ( 266.00 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: Insoluble.
Specific Gravity/Density: 1.2330
Molecular Formula: C7H7NO3
Molecular Weight: 153.14

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Dust generation.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 100-17-4: BZ8800000 LD50/LC50:
CAS# 100-17-4: Oral, rat: LD50 = 2300 mg/kg; Skin, rat: LD50 = >16 gm/kg.
Carcinogenicity:
4-Nitroanisole - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

Section 12 - ECOLOGICAL INFORMATION
  Ecotoxicity:
Water danger/protection: WGK2 Invertebrate toxicity: EC50 (24 hr) Daphnia magna 13 mg/l (nominal value) [Kuehn, R. et al Water Res.
1989, 23(4), 501-510]

Section 13 - DISPOSAL CONSIDERATIONS
  Dispose of in a manner consistent with federal, state, and local regulations.

Section 14 - TRANSPORT INFORMATION
 
IATA
Shipping Name: NITROANISOLE, SOLID
Hazard Class: 6.1
UN Number: 2730
Packing Group: III
IMO
Shipping Name: NITROANISOLE, SOLID
Hazard Class: 6.1
UN Number: 2730
Packing Group: III
RID/ADR
Shipping Name: NITROANISOLE
Hazard Class: 6.1
UN Number: 2730
Packing group: III

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 40 Limited evidence of a carcinogenic effect.
Safety Phrases:
S 36/37 Wear suitable protective clothing and
gloves.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 100-17-4: 1
Canada
CAS# 100-17-4 is listed on Canada's NDSL List.
CAS# 100-17-4 is listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 100-17-4 is listed on the TSCA inventory.


SECTION 16 - ADDITIONAL INFORMATION
N/A

Spectrum

NMR Spectrum 1H NMR : Predict
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Analysis Methods

Van Den Dool and Kratz RI, non-polar column, temperature ramp
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Column Shape
Capillary
Active Phase(℃)
VF-5MS
Retention index
1414.
Temperature Control
Method
temperature ramp
Comments
30. m/0.25 mm/0.25 μm, He; T<sub>start</sub>: 60. C; T<sub>end</sub>: 270. C
Reference
Todua, N.G.Retention Data. NIST Mass Spectrometry Data Center.NIST Mass Spectrometry Data Center, 2011.
Van Den Dool and Kratz RI, non-polar column, custom temperature program
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Column Shape
Capillary
Active Phase(℃)
VF-5MS
Retention index
1424.3
Temperature Control
Method
custom temperature program
Comments
30. m/0.25 mm/0.25 μm, He; Program: Multi-step temperature program; T(initial)=60C; T(final)=270C
Reference
Tret'yakov, K.V.Retention Data. NIST Mass Spectrometry Data Center.NIST Mass Spectrometry Data Center, 2007.
Normal alkane RI, non-polar column, temperature ramp
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Column Shape
Capillary
Active Phase(℃)
HP-5MS
Retention index
1463.
Temperature Control
Method
temperature ramp
Comments
30. m/0.25 mm/0.25 μm, Helium, 50. C @ 1. min, 7. K/min, 250. C @ 5. min
Reference
Zouari, S.Zouari, N.Fakhfakh, N.Bougatel, A.Ayadi, M.A.Neffati, M.Chemical composition and biological activities of a new essential oil chemotype of Tunisian Artemisia herba alba AssoJ. Medicinal Plants Res.2010, 4, 10, 871-880.

Toxicity

ACUTE TOXICITY DATA
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Type of Test
LD50 - Lethal dose, 50 percent kill
Exposure Route
Oral
Species Observed
Rodent - rat
Dose/Duration
2300 mg/kg
Toxic Effects
Details of toxic effects not reported other than lethal dose value--
Reference
Trudy Leningradskogo Sanitarno-Gigienicheskogo Meditsinskogo Instituta. (Leningrad, Russia) V.1-145, 1949-82. Discontinued. Volume(issue)/page/year: 128,14,1979
ACUTE TOXICITY DATA
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Type of Test
LD50 - Lethal dose, 50 percent kill
Exposure Route
Administration onto the skin
Species Observed
Rodent - rat
Dose/Duration
>16 gm/kg
Toxic Effects
Liver--fatty liver degeneration<br>Kidney, Ureter, Bladder--other changes
Reference
Archiv fuer Gewerbepathologie und Gewerbehygiene. (Berlin, Ger.) V.1-18, 1930-61. For publisher information, see IAEHDW. Volume(issue)/page/year: 17,217,1959
ACUTE TOXICITY DATA
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Type of Test
LD50 - Lethal dose, 50 percent kill
Exposure Route
Intraperitoneal
Species Observed
Rodent - rat
Dose/Duration
1400 mg/kg
Toxic Effects
Behavioral--general anesthetic<br>Gastrointestinal--other changes<br>Liver--fatty liver degeneration
Reference
Archiv fuer Gewerbepathologie und Gewerbehygiene. (Berlin, Ger.) V.1-18, 1930-61. For publisher information, see IAEHDW. Volume(issue)/page/year: 17,217,1959

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