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trifluoromethylbenzen

benzotrifluoride

CAS: 98-08-8

Molecular Formula: C7H5F3

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trifluoromethylbenzen - Names and Identifiers

Name benzotrifluoride
Synonyms phenyfluoroform
benzotrifluoride
trifluorotoluene
ophenylfluoroform
benzylidyne fluoride
trifluoromethylbenzen
omega-trifluorotoluene
(Trifluormethyl)-benzol
(trifluoromethyl)-benzen
(trifluoromethyl)benzene
1',1',1'-Trifluorotoluene
alpha,alpha,alpha-trifluoro-toluen
alpha,alpha,alpha-trifluorotoluene
α,α,α-Trifluorotoluene solution,Benzotrifluoride
ααα-Trifluorotoluene, Calibration (Surrogate) Standard
(Trifluoromethyl)benzenealpha,alpha,alpha-Trifluorotoluene
CAS 98-08-8
EINECS 202-635-0
InChI InChI=1/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H
InChIKey GETTZEONDQJALK-UHFFFAOYSA-N

trifluoromethylbenzen - Physico-chemical Properties

Molecular FormulaC7H5F3
Molar Mass146.11
Density1.19g/mLat 20°C(lit.)
Melting Point−29°C(lit.)
Boling Point102°C(lit.)
Flash Point54°F
Water Solubility<0.1 g/100 mL at 21 ºC
Solubility 0.45g/l Hydrolysis
Vapor Presure53 hPa (25 °C)
Vapor Density5.04
AppearanceLiquid
Specific Gravity1.199
ColorClear colorless
Odoraromatic odor
Exposure LimitACGIH: TWA 2.5 mg/m3NIOSH: IDLH 250 mg/m3
Merck14,1110
BRN1906908
Storage ConditionStore below +30°C.
StabilityStable. Highly flammable. Incompatible with strong oxidizing agents, strong bases, strong reducing agents.
Explosive Limit1.4-9.3%(V)
Refractive Indexn20/D 1.414(lit.)
Physical and Chemical PropertiesCharacteristics of colorless liquid, aromatic odor.
melting point -29.1 ℃
boiling point 102 ℃
relative density 1.1884
refractive index 1.4145
flash point 12 ℃
solubility insoluble in water, soluble in ethanol, ether, acetone, benzene, carbon tetrachloride, etc.
UsePurposes: for the manufacture of drugs, dyes, and used as curing agent, pesticides

trifluoromethylbenzen - Risk and Safety

Risk CodesR45 - May cause cancer
R46 - May cause heritable genetic damage
R11 - Highly Flammable
R36/38 - Irritating to eyes and skin.
R48/23/24/25 -
R65 - Harmful: May cause lung damage if swallowed
R51/53 - Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. 
R39/23/24/25 -
R23/24/25 - Toxic by inhalation, in contact with skin and if swallowed.
R48/20/22 -
R40 - Limited evidence of a carcinogenic effect
R38 - Irritating to the skin
R22 - Harmful if swallowed
Safety DescriptionS53 - Avoid exposure - obtain special instructions before use.
S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36/37 - Wear suitable protective clothing and gloves.
S45 - In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
S62 - If swallowed, do not induce vomitting; seek medical advice immediately and show this container or label.
S61 - Avoid release to the environment. Refer to special instructions / safety data sheets. 
S23 - Do not breathe vapour.
S16 - Keep away from sources of ignition.
UN IDsUN 2338 3/PG 2
WGK Germany3
RTECSXT9450000
TSCAYes
HS Code29049090
Hazard NoteFlammable/Corrosive
Hazard Class3
Packing GroupII
ToxicityLD50 orally in Rabbit: 15000 mg/kg LD50 dermal Rat > 2000 mg/kg

trifluoromethylbenzen - Nature

Open Data Verified Data

colorless liquid with aromatic odor. Melting Point -29.1 °c. Boiling point 102 °c. The relative density was 1. 196, 1884. Refractive index 4145. Flash point 12 ℃. Insoluble in water, soluble in ethanol, ether, acetone, benzene, carbon tetrachloride, etc.

Last Update：2024-01-02 23:10:35

trifluoromethylbenzen - Preparation Method

Open Data Verified Data
  1. obtained by the interaction of w,w,w trichlorotoluene and anhydrous hydrogen fluoride. Reaction Conditions: w,w,w-trifluorotoluene and anhydrous hydrogen fluoride ratio of 1:3. 88 (mol), reaction temperature 80~104 ℃, pressure 1. 67~1. 77MPa, reaction time 2~3H. The yield was 72. 1%. Because anhydrous hydrogen fluoride is cheap and easy to get, the equipment is easy to solve, no special steel, low cost, suitable for industrialization.
  2. obtained by the interaction of w,w,w trifluorotoluene and antimony trifluoride. This method consumes antimonide, the cost is higher, generally only in the laboratory conditions using more convenient.
Last Update：2022-01-01 10:41:14

trifluoromethylbenzen - Use

Open Data Verified Data

used as a dye and drug intermediate. And used as a curing agent and the manufacture of insulating oil.

Last Update：2022-01-01 10:41:13

trifluoromethylbenzen - Safety

Open Data Verified Data

This product is toxic! Affecting the central nervous system, the maximum allowable concentration (in terms of fluorine) in the air is 2.5 mg/m3. The operating site should be well ventilated, and the operator should wear rubber gloves, respirators and protective clothing to avoid inhalation of steam.
This product in case of high heat, open flame combustion, thermal decomposition release toxic fluoride gas. Can react strongly with oxidizing agents. Should be stored in a cool and ventilated warehouse, the temperature does not exceed 30 ℃, away from the fire, heat source, to prevent direct sunlight, and with the oxidant storage, light handling light unloading, to prevent packaging damage. Class I flammable liquid, Hazard Code No. 61044.

Last Update：2022-01-01 10:41:14

trifluoromethylbenzen - Reference Information

LogP3.01 at 20℃
NIST chemical information information provided by: webbook.nist.gov (external link)
EPA chemical substance information information provided by: ofmpeb.epa.gov (external link)
preparation toluene trifluoride is an organic intermediate, which can be obtained from toluene as a raw material by chlorination and then fluorination.
In the first step, chlorine, toluene and catalyst were mixed for chlorination reaction; The chlorination reaction temperature was 60 ℃ and the reaction pressure was 2Mpa;
In the second step, hydrogen fluoride and catalyst were added to the nitrated mixture in the first step for fluorination reaction; The fluorination reaction temperature was 60 ℃ and the reaction pressure was 2MPa;
In the third step, the mixture after the second fluorination reaction was subjected to rectification treatment to obtain trifluorotoluene.
uses uses: for the manufacture of drugs, dyes, and used as curing agent, pesticides, etc.
trifluoromethylbenzene is an important intermediate in fluorine chemistry, which can be used to prepare herbicides such as fluuron, fluralone, and pyrifluramine. It is also an important intermediate in medicine.
intermediate of medicine and dye, solvent. And used as a curing agent and the manufacture of insulating oil.
intermediates for organic synthesis and dyes, drugs, curing agents, accelerators, and for the manufacture of insulating oils. It can be used for the determination of the calorific value of fuel, the preparation of powder fire extinguishing agent, and the photodegradable plastic additive.
production method 1. Derived from the interaction of ω,ω,ω-trichlorotoluene with anhydrous hydrogen fluoride. The molar ratio of ω,ω,ω-trichlorotoluene to anhydrous hydrogen fluoride is 1:3.88, and the reaction is carried out at a temperature of 80-104 ° C. Under a pressure of 1.67-1.77MPA for 2-3 hours. The yield was 72.1%. Because anhydrous hydrogen fluoride is cheap and easy to get, the equipment is easy to solve, no special steel, low cost, suitable for industrialization. Derived from the interaction of ω,ω,ω-toluene trifluoride with antimony trifluoride. The ω ω ω trifluorotoluene and antimony trifluoride are heated and distilled in a reaction pot, and the distillate is crude trifluoromethylbenzene. The mixture was washed with 5% hydrochloric acid, followed by 5% sodium hydroxide solution, and heated for distillation to collect the 80-105 °c fraction. The upper layer liquid was separated, and the lower layer liquid was dried with anhydrous calcium chloride and filtered to obtain trifluoromethylbenzene. The yield was 75%. This method consumes antimonide, the cost is higher, generally only in the laboratory conditions using more convenient.
The preparation method is to use toluene as a raw material, first use chlorine gas in the presence of catalyst side chain chlorination to obtain α,α,α-trichlorotoluene, and then react with hydrogen fluoride to obtain the product.
category flammable liquid
toxicity grade poisoning
Acute toxicity oral-rat LD50:15000 mg/kg; Intraperitoneal-mouse LD50: 100 mg/kg
flammability hazard characteristics in case of fire, high temperature, oxidant flammable; toxic fluoride smoke generated by high temperature
storage and transportation characteristics The warehouse is ventilated and dried at low temperature; Stored separately from oxidants and acids
extinguishing agent dry powder, dry sand, carbon dioxide, foam, water mist
Occupational Standard SEL 100 mg/m3
spontaneous combustion temperature 650°C
toxic substance data information provided by: pubchem.ncbi.nlm.nih.gov (external link)
Last Update：2024-04-09 21:04:16
trifluoromethylbenzen
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