98-08-8 structure, C7H5F3

(trifluoromethyl)benzene

CAS No.

98-08-8

Formula:

C7H5F3

Basic Info

Trifluorotoluene is an organic compound with the formula of C6H5CF3. This colorless fluorocarbon is used as a specialty solvent in organic synthesis and an intermediate in the production of pesticides and pharmaceuticals.

Formula
C7H5F3
Molecular Weight
146.11
Exact Mass
146.034
LogP
2.7054
PSA
0
Synonyms

usafma-16

3-trifluoromethyl-benzene

BENZOTRIFLOURIDE

Oxsol2000

Benzotrifluorid

Benzene, (trifluoromethyl)-

Phenylfluoroform

trifluoromethylbenzene

Benzotrifluoide

Benzotrifluoride

o-trifluoromethylbenzene

Triflorotoluene

benzenylfluoride

expand collapse

Properties

Appearance & Physical State
Clear liquid with aromatic odor
Density
1.199
Boiling Point
102ºC
Melting Point
-29ºC
Flash Point
12ºC
Refractive Index
1.413-1.415
Stability
Stable. Highly flammable. Incompatible with strong oxidizing agents, strong bases, strong reducing agents.
Storage Condition
2-8ºC

Safety Info

RTECS
XT9450000
Safety Statements
S16-S23-S61
WGK Germany
3
Risk Statements
R11; R51/53
HS Code
2903999090
RIDADR
UN 2338
Hazard Class
3
Packing Group
II
Caution Statement
P210; P273
Hazard Codes
Hazard Declaration
Caution Statement

MSDS

SDS 1.0
expand collapse
Download/Modify | Technical supported by XiXisys.com. For US version, EU version (23 languages) and more, please refer to xixisys.com/en/sds/search

SAFETY DATA SHEETS

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

Version: 1.0

Creation Date: Aug 17, 2017

Revision Date: Aug 17, 2017

1.Identification

1.1 GHS Product identifier

Product name (trifluoromethyl)benzene

1.2 Other means of identification

Product number -
Other names Triflorotoluene

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 2

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H225 Highly flammable liquid and vapour

H411 Toxic to aquatic life with long lasting effects

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.

P273 Avoid release to the environment.

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.

P391 Collect spillage.

Storage

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

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
(trifluoromethyl)benzene (trifluoromethyl)benzene 98-08-8 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 Clear liquid with aromatic odor
Colour no data available
Odour no data available
Melting point/ freezing point -29ºC
Boiling point or initial boiling point and boiling range 102°C(lit.)
Flammability no data available
Lower and upper explosion limit / flammability limit no data available
Flash point 12°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 no data available
Density and/or relative density 1.19g/mLat 20°C(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: UN2338 IMDG: UN2338 IATA: UN2338

14.2 UN Proper Shipping Name

ADR/RID: BENZOTRIFLUORIDE
IMDG: BENZOTRIFLUORIDE
IATA: BENZOTRIFLUORIDE

14.3 Transport hazard class(es)

ADR/RID: 3 IMDG: 3 IATA: 3

14.4 Packing group, if applicable

ADR/RID: II IMDG: II IATA: II

14.5 Environmental hazards

ADR/RID: yes IMDG: yes IATA: yes

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
(trifluoromethyl)benzene (trifluoromethyl)benzene 98-08-8 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) 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 17, 2017
Revision Date Aug 17, 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
expand collapse
Name: alpha alpha alpha-Trifluorotoluene 99+% Material Safety Data Sheet
Synonym: Benzotrifluoride; Phenylfluoroform; Toluene trifluoride
CAS: 98-08-8
Section 1 - Chemical Product   MSDS Name:alpha alpha alpha-Trifluorotoluene 99+% Material Safety Data Sheet
Synonym:Benzotrifluoride; Phenylfluoroform; Toluene trifluoride

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
98-08-8 Benzotrifluoride > 99 202-635-0
Hazard Symbols: F N
Risk Phrases: 11 51/53

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Highly flammable. Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.Dangerous for the environment.Corrosive.
Potential Health Effects
Eye:
Causes eye irritation. May cause chemical conjunctivitis and corneal damage.
Skin:
Causes skin irritation. May cause irritation and dermatitis. May cause cyanosis of the extremities.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. May cause burns to the digestive tract. Ingestion of large amounts may cause CNS depression. Exposure to fluoride compounds can result in systemic toxic effects on the heart, liver, and kidneys.
It may also deplete calcium levels in the body leading to hypocalcemia and death.
Inhalation:
Causes respiratory tract irritation. Aspiration may lead to pulmonary edema. Vapors may cause dizziness or suffocation. Can produce delayed pulmonary edema. May cause burning sensation in the chest.
Chronic:
Effects may be delayed. Chronic exposure to fluoride compounds may cause systemic toxicity.

Section 4 - FIRST AID MEASURES
  Eyes: In case of contact, immediately flush eyes with plenty of water for at least 15 minutes. Get medical aid immediately.
Skin:
In case of contact, immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Get medical aid immediately. Wash clothing before reuse.
Ingestion:
If swallowed, do NOT induce vomiting. Get medical aid immediately.
If victim is fully conscious, give a cupful of water. Never give anything by mouth to an unconscious person.
Inhalation:
If inhaled, remove to fresh air. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:
Treat symptomatically and supportively.

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. Vapors may form an explosive mixture with air.
Vapors can travel to a source of ignition and flash back. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Flammable liquid and vapor. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas. Approach fire from upwind to avoid hazardous vapors and toxic decomposition products. Evacuate unnecessary personnel.
Extinguishing Media:
For small fires, use dry chemical, carbon dioxide, water spray or alcohol-resistant foam. For large fires, use water spray, fog, or alcohol-resistant foam. Use water spray to cool fire-exposed containers. Water may be ineffective. Do NOT get water inside containers. Reacts with water to produce toxic and corrosive hydrogen fluoride.

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. Avoid runoff into storm sewers and ditches which lead to waterways. Remove all sources of ignition. Use a spark-proof tool. Provide ventilation. Do not get water inside containers. A vapor suppressing foam may be used to reduce vapors.
Evacuate unnecessary personnel. Keep water away from spill to avoid hydrogen fluoride formation. Approach spill from upwind.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Ground and bond containers when transferring material. Use spark-proof tools and explosion proof equipment. Do not get in eyes, on skin, or on clothing. Empty containers retain product residue, (liquid and/or vapor), and can be dangerous. Keep container tightly closed. Keep away from heat, sparks and flame. Use with adequate ventilation. Wash clothing before reuse. Do not pressurize, cut, weld, braze, solder, drill, grind, or expose empty containers to heat, sparks or open flames. Avoid breathing vapor. Avoid use in confined spaces.
Storage:
Keep away from heat, sparks, and flame. Keep away from sources of ignition. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
Flammables-area. Separate from oxidizing materials.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Use process enclosure, local exhaust ventilation, or other engineering controls to control airborne levels below recommended exposure limits. Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Fluorides have TLV: TWA 2.5 mg/m3. Hydrogen fluoride (7664-39-3) has TLV: Ceiling 3 ppm.
Exposure Limits CAS# 98-08-8: Russia: 100 mg/m3 TWA Personal Protective Equipment Eyes: Wear chemical goggles and a face shield.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Liquid
Color: clear colorless to slightly yellow
Odor: aromatic odor
pH: Not available.
Vapor Pressure: 31 mm Hg @ 20 deg C
Viscosity: Not available.
Boiling Point: 102 deg C
Freezing/Melting Point: -29 deg C
Autoignition Temperature: 1148 deg F ( 620.00 deg C)
Flash Point: 54 deg F ( 12.22 deg C)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: Not available.
Solubility in water: Reacts.
Specific Gravity/Density: 1.19
Molecular Formula: C7H5F3
Molecular Weight: 146.11

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Reacts with water or moisture in air to form benzoic acid and hydrogen fluoride. Decomposition may release hydrogen fluoride.
Conditions to Avoid:
Ignition sources, moisture, excess heat, electrical sparks, open flame.
Incompatibilities with Other Materials:
Strong oxidizing agents, strong acids, strong bases.
Hazardous Decomposition Products:
Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide, hydrogen fluoride gas, organic fluorides.
Hazardous Polymerization: Has not been reported.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 98-08-8: XT9450000 LD50/LC50:
CAS# 98-08-8: Inhalation, mouse: LC50 = 92240 mg/m3/2H; Inhalation, mouse: LC50 = 100000 mg/m3/2H; Inhalation, rat: LC50 = 70810 mg/m3/4H; Inhalation, rat: LC50 = 78100 mg/m3/4H; Oral, mouse: LD50 = 10000 mg/kg; Oral, mouse: LD50 = 10000 mg/kg; Oral, rat: LD50 = 15 gm/kg; Oral, rat: LD50 = 15000 mg/kg.
Dermal, rat: LD50 > 2000 mg/kg.
Carcinogenicity:
Benzotrifluoride - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

Section 12 - ECOLOGICAL INFORMATION
  Ecotoxicity:
Fish: Fathead Minnow: 12 mg/l; 96 hr; LC50Water flea Water Flea: 10 mg/l; 48 hr; EC50

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

Section 14 - TRANSPORT INFORMATION
 
IATA
Shipping Name: BENZOTRIFLUORIDE
Hazard Class: 3
UN Number: 2338
Packing Group: II
IMO
Shipping Name: BENZOTRIFLUORIDE
Hazard Class: 3.2
UN Number: 2338
Packing Group: II
RID/ADR
Shipping Name: BENZOTRIFLUORIDE
Hazard Class: 3
UN Number: 2338
Packing group: II

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: F N
Risk Phrases:
R 11 Highly flammable.
R 51/53 Toxic to aquatic organisms, may cause
long-term adverse effects in the aquatic environment.
Safety Phrases:
S 16 Keep away from sources of ignition - No
smoking.
S 23 Do not inhale gas/fumes/vapour/spray.
S 61 Avoid release to the environment. Refer to
special instructions/safety data sheets.
WGK (Water Danger/Protection)
CAS# 98-08-8: 1
Canada
CAS# 98-08-8 is listed on Canada's NDSL List.
CAS# 98-08-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 98-08-8 is listed on the TSCA inventory.


SECTION 16 - ADDITIONAL INFORMATION
N/A

Spectrum

NMR Spectrum 1H NMR : 90 MHz in CDCl3
expand collapse
IR Spectrum IR : CCl4 solution
expand collapse
Mass Spectrum Mass spectrum (electron ionization)
expand collapse
Raman Spectrum Raman : 4880 A,200 M,liquid
expand collapse

Analysis Methods

Kovats' RI, non-polar column, isothermal
expand collapse
Column Shape
Packed
Active Phase(℃)
C78, Branched paraffin
Retention index
656.3
Temperature Control
130.
Method
isothermal
Comments
He; Column length: 3.3 m
Reference
Dallos, A.Sisak, A.Kulcsár, Z.Kováts, E.Pair-wise interactions by gas chromatography VII. Interaction free enthalpies of solutes with secondary alcohol groupsJ. Chromatogr. A2000, 904, 2, 211-242.
Kovats' RI, non-polar column, isothermal
expand collapse
Column Shape
Packed
Active Phase(℃)
C78, Branched paraffin
Retention index
656.4
Temperature Control
130.
Method
isothermal
Comments
Chromosorb G HP; Column length: 3.3 m
Reference
Reddy, K.S.Dutoit, J.-Cl.Kovats, E. sz.Pair-wise interactions by gas chromatography. I. Interaction free enthalpies of solutes with non-associated primary alcohol groupsJ. Chromatogr.1992, 609, 1-2, 229-259.
Van Den Dool and Kratz RI, non-polar column, temperature ramp
expand collapse
Column Shape
Capillary
Active Phase(℃)
OV-1
Retention index
696.0
Temperature Control
Method
temperature ramp
Comments
8. K/min; T<sub>start</sub>: 35. C; T<sub>end</sub>: 300. C
Reference
Gautzsch, R.Zinn, P.Use of incremental models to estimate the retention indexes of aromatic compoundsChromatographia1996, 43, 3/4, 163-176.
Normal alkane RI, non-polar column, custom temperature program
expand collapse
Column Shape
Capillary
Active Phase(℃)
Methyl Silicone
Retention index
700.
Temperature Control
Method
custom temperature program
Comments
Program: not specified
Reference
Zenkevich, I.G.Calculation of Gas-Chromatographic Retention Indices from Physico-Chemical Constants of Organic CompoundsZ. Anal. Chem.1995, 50, 10, 1048-1056.

Related Compound Information