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Benzotrifluoride
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Name

Benzotrifluoride

 EINECS 202-635-0
CAS No. 98-08-8 Density 1.188 1.118 g/cm>3
PSA 0.00000 LogP 2.70540
Solubility water: <0.1 g/100 mL at 21 °C Melting Point -29 °C(lit.)
Formula C7H5F3 Boiling Point 104.769 °C at 760 mmHg
Molecular Weight 146.112 Flash Point 12.222 °C
Transport Information UN 2338 3/PG 2 Appearance Clear colourless to light yellow liquid
Safety 53-26-36/37-45-62-61-23-16 Risk Codes 45-46-11-36/38-48/23/24/25-65-51/53-39/23/24/25-23/24/25
Molecular Structure Molecular Structure of 98-08-8 (Benzotrifluoride) Hazard Symbols FlammableF,ToxicT,CorrosiveC,DangerousN
Synonyms

Toluene, a,a,a-trifluoro- (6CI,8CI);Toluene, a-trifluoro- (3CI);(1,1',1''-Trifluoromethyl)benzene;(Trifluoromethyl)benzene;1',1',1'-Trifluorotoluene;Benzenyl fluoride;Benzylidyne fluoride;NSC 8038;Oxsol 2000;Phenylfluoroform;Trifluoro(phenyl)methane;UN 238;a,a,a-Trifluorotoluene;

Article Data 336

Benzotrifluoride Synthetic route

98-07-7

Benzotrichlorid

98-08-8

α,α,α-trifluorotoluene

Conditions
ConditionsYield
In polyethylene100%
In polyethylene100%
In polyethylene98.5%
913653-92-6, 913744-90-8

cis-(4,5-bis(diphenylphosphino)-9,9-dimethylxanthene)phenyl(trifluoromethyl)palladium(II)

98-08-8

α,α,α-trifluorotoluene

Conditions
ConditionsYield
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

98-08-8

α,α,α-trifluorotoluene

Conditions
ConditionsYield
In [D3]acetonitrile at 20℃; for 27h; Irradiation;100%
98-56-6

4-chlorobenzotrifluoride

98-08-8

α,α,α-trifluorotoluene

Conditions
ConditionsYield
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

98-08-8

α,α,α-trifluorotoluene

Conditions
ConditionsYield
With 1,1'-bis(diisopropylphosphino)ferrocene; 1-trifluoromethoxybenzene In para-xylene at 130℃; for 24h; Inert atmosphere;99%
65-85-0

benzoic acid

98-08-8

α,α,α-trifluorotoluene

Conditions
ConditionsYield
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%
110-66-7

n-pentanethiol

402-43-7

p-trifluoromethylphenyl bromide

A

98-08-8

α,α,α-trifluorotoluene

B

C12H15F3S

Conditions
ConditionsYield
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%
591-50-4

iodobenzene

680-15-9

2,2-difluoro-2-(fluorosulfonyl)acetate

98-08-8

α,α,α-trifluorotoluene

Conditions
ConditionsYield
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%
98-88-4

benzoyl chloride

98-08-8

α,α,α-trifluorotoluene

Conditions
ConditionsYield
With pyridine; phenylsulphur trifluoride; hydrogen fluoride at 50℃; for 24h; Product distribution / selectivity; Neat (no solvent);93%
56-23-5

tetrachloromethane

71-43-2

benzene

98-08-8

α,α,α-trifluorotoluene

Conditions
ConditionsYield
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

Safety Information of Trifluoromethylbenzene(98-08-8):
Hazard Codes:F ,T ,C ,N
Risk Statements:11-65-51/53-23/24/25 
R11:Highly flammable. 
R65:Harmful: may cause lung damage if swallowed. 
R51/53:Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. 
R23/24/25:Toxic by inhalation, in contact with skin and if swallowed.
Safety Statements:61-23-16 
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.
RIDADR:UN 2338 3/PG 2
WGK Germany:3
RTECS:XT9450000
Hazard Note:Flammable/Corrosive
HazardClass:3
PackingGroup:II

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.

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