- Name
Benzotrifluoride
- EINECS202-635-0
- CAS No.
98-08-8
- Density1.188 1.118 g/cm>3
- PSA0.00000
- LogP2.70540
- Solubilitywater: <0.1 g/100 mL at 21 °C
- Melting Point-29 °C(lit.)
- FormulaC7H5F3
- Boiling Point104.769 °C at 760 mmHg
- Molecular Weight146.112
- Flash Point12.222 °C
- Transport InformationUN 2338 3/PG 2
- AppearanceClear colourless to light yellow liquid
- Safety53-26-36/37-45-62-61-23-16
- Risk Codes45-46-11-36/38-48/23/24/25-65-51/53-39/23/24/25-23/24/25
- Molecular Structure
- Hazard SymbolsF,T,C,N
- SynonymsF,T,C,N
- Article Data336
Benzotrifluoride Synthetic route
ConditionsConditions | Yield |
---|
In polyethylene | 100% |
In polyethylene | 100% |
In polyethylene | 98.5% |
ConditionsConditions | Yield |
---|
With 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene In benzene at 50 - 80℃; Kinetics; | 100% |
[Ru(η6-α,α,α-trifluorotoluene)(η5-cyclopentadienyl)]PF6
ConditionsConditions | Yield |
---|
In [D3]acetonitrile at 20℃; for 27h; Irradiation; | 100% |
ConditionsConditions | Yield |
---|
With C60H48BP3Pd; potassium formate; [2.2.2]cryptande In tetrahydrofuran at 60℃; for 72h; Schlenk technique; Inert atmosphere; | 99% |
With Ni-Al clusters In tetrahydrofuran for 1h; Dehalogenation; reduction; hydrogenolysis; dechlorination; Heating; | 98% |
With isopropyl alcohol In N,N-dimethyl-formamide at 20℃; for 36h; UV-irradiation; chemoselective reaction; | 80% |
C29H41F3FeP2Pd
ConditionsConditions | Yield |
---|
With 1,1'-bis(diisopropylphosphino)ferrocene; 1-trifluoromethoxybenzene In para-xylene at 130℃; for 24h; Inert atmosphere; | 99% |
ConditionsConditions | Yield |
---|
With pyridine; phenylsulphur trifluoride; hydrogen fluoride at 50℃; for 24h; Product distribution / selectivity; Neat (no solvent); | 95% |
With 4-tert-butyl-2,6-dimethylphenylsulfur trifluoride at 20 - 100℃; for 2h; sealed tube; | 89% |
With 4-tert-butyl-2,6-dimethylphenylsulfur trifluoride at 20 - 100℃; for 2h; Reactivity; | 88% |
B
C12H15F3S
ConditionsConditions | Yield |
---|
With [(C6H3(OP(i-Pr)2)2)RhHCl]; sodium t-butanolate In toluene at 110℃; for 3h; Sealed tube; Inert atmosphere; | A 10 %Spectr. B 94% |
- 680-15-9
2,2-difluoro-2-(fluorosulfonyl)acetate
ConditionsConditions | Yield |
---|
With potassium iodide In N,N-dimethyl-formamide at 70℃; for 2.5h; | 93% |
With copper In N,N-dimethyl-formamide at 65℃; for 4h; Mechanism; other substrates, other times, other temperatures, also in the presence of O2 or p-dinitrobenzene, also inthe darkness, also in absence of alkylhalides; | 84% |
With copper(l) iodide In N,N-dimethyl-formamide at 70℃; for 2.5h; Mechanism; var. solvent, temp., time; | 84% |
With copper In N,N-dimethyl-formamide at 65℃; for 4h; | 84% |
With copper(l) iodide In various solvent(s) at 55℃; for 8h; | 70% |
ConditionsConditions | Yield |
---|
With pyridine; phenylsulphur trifluoride; hydrogen fluoride at 50℃; for 24h; Product distribution / selectivity; Neat (no solvent); | 93% |
ConditionsConditions | Yield |
---|
With hydrogen fluoride at 100℃; for 5h; | 92% |
With hydrogen fluoride | |
Benzotrifluoride Chemical Properties
IUPAC Name: trifluoromethylbenzene
Molecular Formula: C7H5F3
Molecular Weight: 146.109810 g/mol
Melting Point: -29 °C(lit.)
Boiling Point: 102 °C(lit.)
Flash Point: 54 °F
Appearance: clear colourless to light yellow liquid
Solubility: acetone, ethyl ether, ethanol, benzene, carbon tetrachloride
Water Solubility: <0.1 g/100 mL at 21 °C
Enthalpy of Vaporization: 32.63 kJ/mol
Vapour Pressure: 35.3 mmHg at 25°C
density: 1.19 g/mL at 20 °C(lit.)
refractive index: n20/D 1.414(lit.)
storage temp.: 2-8°C
Merck: 4,1110
BRN: 06908
EINECS: 202-635-0
Synonyms of Trifluoromethylbenzene (98-08-8):
Benzotrifluoride ; ALPHA,ALPHA,ALPHA-TRIFLUOROTOLUENE ; A,A,A-TRIFLUOROTOLUENE ; BENZOTRIFLUORIDE ; SURROGATE STANDARD, EPA 601/2 ; Toluene trifluoride ; (TRIFLUOROMETHYL)-BENZENE ; TRIFLUORO TOLUENE ; (Trifluormethyl)-benzol
Categories of Trifluoromethylbenzene (98-08-8):
Aromatic Hydrocarbons (substituted) & Derivatives;Fluorous Chemistry;Fluorous Solvents;Synthetic Organic Chemistry
Benzotrifluoride Uses
Trifluoromethylbenzene (98-08-8) is used as an organic solvents and an intermediate for medicine, dyes.
Benzotrifluoride Toxicity Data With Reference
Toxicity Information of Trifluoromethylbenzene (98-08-8):
1.frog LDLo subcutaneous 870mg/kg (870mg/kg)
AUTONOMIC NERVOUS SYSTEM: OTHER (DIRECT)
PARASYMPATHOMIMETIC
Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 130, Pg. 250, 1928.
2.mammal (species unspecified) LC50 inhalation 92gm/m3 (92000mg/m3)
Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 30(3), Pg. 6, 1986.
3.mouse LC50 inhalation 92240mg/m3/2H (92240mg/m3)
"Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 25, 1982.
4.mouse LD50 intraperitoneal 100mg/kg (100mg/kg)
National Technical Information Service. Vol. AD277-689.
5.mouse LD50 oral 10000mg/kg (10000mg/kg)
BEHAVIORAL: GENERAL ANESTHETIC
BEHAVIORAL: EXCITEMENT
BEHAVIORAL: MUSCLE WEAKNESS
Toksikologiya Novykh Promyshlennykh Khimicheskikh Veshchestv. Toxicology of New Industrial Chemical Substances. For English translation, see TNICS*. Vol. 10, Pg. 131, 1968.
6.rat LC50 inhalation 70810mg/m3/4H (70810mg/m3)
"Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 25, 1982.
7.rat LD50 oral 15gm/kg (15000mg/kg)
BEHAVIORAL: GENERAL ANESTHETIC
BEHAVIORAL: EXCITEMENT
BEHAVIORAL: MUSCLE WEAKNESS
Toksikologiya Novykh Promyshlennykh Khimicheskikh Veshchestv. Toxicology of New Industrial Chemical Substances. For English translation, see TNICS*. Vol. 10, Pg. 131, 1968.
Benzotrifluoride Safety Profile
Benzotrifluoride Specification
First Aid Measures of Trifluoromethylbenzene(98-08-8):
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:Get medical aid. Wash mouth out with water.
Inhalation:Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Storage of Trifluoromethylbenzene(98-08-8):
Keep away from sources of ignition. Store in a cool, dry place. Keep container closed when not in use. Flammables-area.