Product Name

  • Name

    4-Fluoro-2-trifluoromethylbenzonitrile

  • EINECS -0
  • CAS No. 194853-86-6
  • Article Data2
  • CAS DataBase
  • Density 1.37 g/cm3
  • Solubility Insoluble in water. Solubility in methanol is almost transparent.
  • Melting Point 43-45 °C
  • Formula C8H3F4N
  • Boiling Point 204.1 °C at 760 mmHg
  • Molecular Weight 189.112
  • Flash Point 98.4 °C
  • Transport Information
  • Appearance white or off white crystalline
  • Safety 26-36/37/39-45
  • Risk Codes 20/21/22-36/37/38
  • Molecular Structure Molecular Structure of 194853-86-6 (4-Fluoro-2-trifluoromethylbenzonitrile)
  • Hazard Symbols IrritantXi,ToxicT,HarmfulXn
  • Synonyms 2-Trifluoromethyl-4-fluorobenzonitrile;4-Fluoro-2-(trifluoromethyl)benzonitrile;
  • PSA 23.79000
  • LogP 2.71618

Synthetic route

4-fluorobenzonitrile
1194-02-1

4-fluorobenzonitrile

trifluoroacetic acid
76-05-1

trifluoroacetic acid

A

4-Fluoro-3-(trifluoromethyl)benzonitrile
67515-59-7

4-Fluoro-3-(trifluoromethyl)benzonitrile

B

4-fluoro-2-(trifluoromethyl)benzonitrile
194853-86-6

4-fluoro-2-(trifluoromethyl)benzonitrile

Conditions
ConditionsYield
With dipotassium peroxodisulfate; sulfuric acid; sodium carbonate; silver carbonate In dichloromethane at 120℃; for 10h; Schlenk technique; Sealed tube;
...Expand
[(4-chlorophenyl)thio]pentafluorobenzene
16495-77-5

[(4-chlorophenyl)thio]pentafluorobenzene

C15H7F3N2O

C15H7F3N2O

A

1-[(4-chlorophenyl)thio]-4-[(4-cyanophenyl)oxy]-2,3,5,6-tetrafluorobenzene

1-[(4-chlorophenyl)thio]-4-[(4-cyanophenyl)oxy]-2,3,5,6-tetrafluorobenzene

B

4-fluoro-2-(trifluoromethyl)benzonitrile
194853-86-6

4-fluoro-2-(trifluoromethyl)benzonitrile

Conditions
ConditionsYield
With bis[1,2-bis(diphenylphosphino)benzene]hydriderhodium(I) In chlorobenzene for 3h; Inert atmosphere; Reflux;A n/a
B 96%
...Expand
5,5-dimethyl-imidazolidine-2,4-dione
77-71-4

5,5-dimethyl-imidazolidine-2,4-dione

4-fluoro-2-(trifluoromethyl)benzonitrile
194853-86-6

4-fluoro-2-(trifluoromethyl)benzonitrile

4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
143782-20-1

4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile

Conditions
ConditionsYield
Stage #1: 5,5-dimethyl-imidazolidine-2,4-dione With potassium carbonate In N,N-dimethyl-formamide at 45℃; for 0.5h;
Stage #2: 4-fluoro-2-(trifluoromethyl)benzonitrile In N,N-dimethyl-formamide for 5h; Heating;		79%
Stage #1: 5,5-dimethyl-imidazolidine-2,4-dione With potassium carbonate In N,N-dimethyl-formamide at 45℃; for 0.5h;
Stage #2: 4-fluoro-2-(trifluoromethyl)benzonitrile In N,N-dimethyl-formamide for 5h;		79%
With potassium carbonate In N,N-dimethyl-formamide at 45℃; for 48h; Inert atmosphere;74%
4-fluoro-2-(trifluoromethyl)benzonitrile
194853-86-6

4-fluoro-2-(trifluoromethyl)benzonitrile

4-mercapto-2-(trifluoromethyl)benzonitrile

4-mercapto-2-(trifluoromethyl)benzonitrile

Conditions
ConditionsYield
Stage #1: 4-fluoro-2-(trifluoromethyl)benzonitrile With sodium sulfide In N,N-dimethyl-formamide at 20℃; for 1h; Inert atmosphere;
Stage #2: With hydrogenchloride; zinc In water Cooling with ice; Inert atmosphere;		85%
Stage #1: 4-fluoro-2-(trifluoromethyl)benzonitrile In dimethyl sulfoxide at 75℃; for 0.333333h;
Stage #2: With sodiumsulfide nonahydrate In dimethyl sulfoxide at 75℃; for 2h;
cyclopropanemethylamine
2516-47-4

cyclopropanemethylamine

4-fluoro-2-(trifluoromethyl)benzonitrile
194853-86-6

4-fluoro-2-(trifluoromethyl)benzonitrile

4-[(cyclopropylmethyl)amino]-2-(trifluoromethyl)benzonitrile

4-[(cyclopropylmethyl)amino]-2-(trifluoromethyl)benzonitrile

Conditions
ConditionsYield
With potassium carbonate In acetonitrile at 55℃; for 12h;99%
With potassium carbonate In acetonitrile at 55℃; for 12h;99%
vanillin
121-33-5

vanillin

4-fluoro-2-(trifluoromethyl)benzonitrile
194853-86-6

4-fluoro-2-(trifluoromethyl)benzonitrile

4-(4-formyl-2-methoxyphenoxy)-2-trifluoromethylbenzonitrile
1262328-60-8

4-(4-formyl-2-methoxyphenoxy)-2-trifluoromethylbenzonitrile

Conditions
ConditionsYield
With potassium carbonate In N,N-dimethyl-formamide at 95℃; for 5h;97%
With lithium carbonate In dimethyl sulfoxide at 100℃; for 48h;92%
4-fluoro-2-(trifluoromethyl)benzonitrile
194853-86-6

4-fluoro-2-(trifluoromethyl)benzonitrile

4-fluoro-3-iodo-2-(trifluoromethyl)benzonitrile
1539314-78-7

4-fluoro-3-iodo-2-(trifluoromethyl)benzonitrile

Conditions
ConditionsYield
Stage #1: 4-fluoro-2-(trifluoromethyl)benzonitrile With lithium diisopropyl amide In tetrahydrofuran at -45℃; for 0.0666667h; Inert atmosphere;
Stage #2: With 2-methyltetrahydrofuran; iodine at -45℃; for 0.00444444h; Inert atmosphere; regioselective reaction;		67%
Stage #1: 4-fluoro-2-(trifluoromethyl)benzonitrile With lithium diisopropyl amide In tetrahydrofuran at -45℃; for 0.5h;
Stage #2: With iodine In tetrahydrofuran at -70 - -52℃; for 1h;		44.1%
Stage #1: 4-fluoro-2-(trifluoromethyl)benzonitrile With lithium diisopropyl amide In tetrahydrofuran at -45 - -40℃; for 0.5h;
Stage #2: With iodine In tetrahydrofuran at -70 - -52℃; for 1h;		44.1%
Stage #1: 4-fluoro-2-(trifluoromethyl)benzonitrile With lithium diisopropyl amide In tetrahydrofuran at -45 - -40℃; for 0.5h;
Stage #2: With iodine In tetrahydrofuran at -70 - -52℃; for 1h;		44.1%
9H,9′H-[3,3′]bicarbazole
1984-49-2

9H,9′H-[3,3′]bicarbazole

4-fluoro-2-(trifluoromethyl)benzonitrile
194853-86-6

4-fluoro-2-(trifluoromethyl)benzonitrile

4,4'-(9H,9'H-[3,3'-bicarbazole]-9,9'-diyl)bis(2-(trifluoromethyl)benzonitrile)

4,4'-(9H,9'H-[3,3'-bicarbazole]-9,9'-diyl)bis(2-(trifluoromethyl)benzonitrile)

Conditions
ConditionsYield
With potassium carbonate In dimethyl sulfoxide at 140℃; for 12h;92%
With potassium carbonate In dimethyl sulfoxide at 140℃; for 12h; Inert atmosphere;90%
5-bromoindoline
22190-33-6

5-bromoindoline

4-fluoro-2-(trifluoromethyl)benzonitrile
194853-86-6

4-fluoro-2-(trifluoromethyl)benzonitrile

C16H10BrF3N2

C16H10BrF3N2

Conditions
ConditionsYield
Stage #1: 5-bromoindoline With sodium hydride In N,N-dimethyl-formamide at 0℃; for 0.5h;
Stage #2: 4-fluoro-2-(trifluoromethyl)benzonitrile In N,N-dimethyl-formamide at 20℃; for 2h;		87.1%
Stage #1: 5-bromoindoline With sodium hydride In N,N-dimethyl-formamide; mineral oil at 0℃; for 0.5h;
Stage #2: 4-fluoro-2-(trifluoromethyl)benzonitrile at 20℃; for 2h;
trans-4-hydroxycyclohexylamine
27489-62-9

trans-4-hydroxycyclohexylamine

4-fluoro-2-(trifluoromethyl)benzonitrile
194853-86-6

4-fluoro-2-(trifluoromethyl)benzonitrile

4-(4-cyano-3-trifluoromethyl-phenylamino)-cyclohexanol
1163268-86-7

4-(4-cyano-3-trifluoromethyl-phenylamino)-cyclohexanol

Conditions
ConditionsYield
With potassium carbonate In water; acetonitrile at 80℃; for 72h;80%
With potassium carbonate In acetonitrile at 90℃;33%
N-(n-propyl)-N-(cyclopropanemethyl)amine
26389-60-6

N-(n-propyl)-N-(cyclopropanemethyl)amine

4-fluoro-2-(trifluoromethyl)benzonitrile
194853-86-6

4-fluoro-2-(trifluoromethyl)benzonitrile

4-[(cyclopropylmethyl)(propyl)amino]-2-(trifluoromethyl)benzonitrile

4-[(cyclopropylmethyl)(propyl)amino]-2-(trifluoromethyl)benzonitrile

Conditions
ConditionsYield
Stage #1: N-(n-propyl)-N-(cyclopropanemethyl)amine; 4-fluoro-2-(trifluoromethyl)benzonitrile With polystyrene supported morpholine In dimethyl sulfoxide at 99℃; for 20h;
Stage #2: With PS-isocyanate; PS-Trisamine scavenger reagent In dimethyl sulfoxide at 90℃; for 12h;		81%
With caesium carbonate In dimethyl sulfoxide at 90℃; for 3h;81%
(3-((tetrahydro-2H-pyran-2-yl)oxy)phenyl)methanol
925416-98-4

(3-((tetrahydro-2H-pyran-2-yl)oxy)phenyl)methanol

4-fluoro-2-(trifluoromethyl)benzonitrile
194853-86-6

4-fluoro-2-(trifluoromethyl)benzonitrile

C20H18F3NO3
925416-99-5

C20H18F3NO3

Conditions
ConditionsYield
With sodium hydride In 1,2-dimethoxyethane at 0 - 60℃;94%
D-allo-threonine
24830-94-2

D-allo-threonine

4-fluoro-2-(trifluoromethyl)benzonitrile
194853-86-6

4-fluoro-2-(trifluoromethyl)benzonitrile

(2R,3R)-2-(4-cyano-3-(trifluoromethyl)phenylamino)-3-hydroxybutanoic acid
1182368-21-3

(2R,3R)-2-(4-cyano-3-(trifluoromethyl)phenylamino)-3-hydroxybutanoic acid

Conditions
ConditionsYield
Stage #1: D-allo-threonine; 4-fluoro-2-(trifluoromethyl)benzonitrile With potassium carbonate In dimethyl sulfoxide at 20 - 75℃;
Stage #2: With citric acid In water		100%
(R)-(-)-β-hydroxyvaline
2280-48-0

(R)-(-)-β-hydroxyvaline

4-fluoro-2-(trifluoromethyl)benzonitrile
194853-86-6

4-fluoro-2-(trifluoromethyl)benzonitrile

C13H13F3N2O3
1354339-84-6

C13H13F3N2O3

Conditions
ConditionsYield
Stage #1: (R)-(-)-β-hydroxyvaline; 4-fluoro-2-(trifluoromethyl)benzonitrile With potassium carbonate In dimethyl sulfoxide at 85℃; for 96h;
Stage #2: With citric acid In water		98%
4-Iodophenol
540-38-5

4-Iodophenol

4-fluoro-2-(trifluoromethyl)benzonitrile
194853-86-6

4-fluoro-2-(trifluoromethyl)benzonitrile

4-(4-iodophenoxy)-2-(trifluoromethyl)benzonitrile
1097084-96-2

4-(4-iodophenoxy)-2-(trifluoromethyl)benzonitrile

Conditions
ConditionsYield
With sodium carbonate In N,N-dimethyl-formamide at 100℃; for 20h;69%
With sodium carbonate In N,N-dimethyl-formamide at 100℃;
4-(4-fluorobenzyl)-3,5-dimethyl-1H-pyrazole
1189140-61-1

4-(4-fluorobenzyl)-3,5-dimethyl-1H-pyrazole

4-fluoro-2-(trifluoromethyl)benzonitrile
194853-86-6

4-fluoro-2-(trifluoromethyl)benzonitrile

4-[4-(4-fluorobenzyl)-3,5-dimethyl-1H-pyrazol-1-yl]-2-(trifluoromethyl)benzonitrile
1189135-45-2

4-[4-(4-fluorobenzyl)-3,5-dimethyl-1H-pyrazol-1-yl]-2-(trifluoromethyl)benzonitrile

Conditions
ConditionsYield
Stage #1: 4-(4-fluorobenzyl)-3,5-dimethyl-1H-pyrazole With sodium hydride In N,N-dimethyl-formamide; mineral oil at 0℃; for 0.5h;
Stage #2: 4-fluoro-2-(trifluoromethyl)benzonitrile In N,N-dimethyl-formamide; mineral oil at 0 - 20℃; for 20h;		87%
diethyl malonate
105-53-3

diethyl malonate

4-fluoro-2-(trifluoromethyl)benzonitrile
194853-86-6

4-fluoro-2-(trifluoromethyl)benzonitrile

diethyl 2-[4-cyano-3-(trifluoromethyl)phenyl]propanedioate

diethyl 2-[4-cyano-3-(trifluoromethyl)phenyl]propanedioate

Conditions
ConditionsYield
Stage #1: diethyl malonate With caesium carbonate In N,N-dimethyl-formamide at 70℃; for 0.5h; Inert atmosphere;
Stage #2: 4-fluoro-2-(trifluoromethyl)benzonitrile In N,N-dimethyl-formamide at 70℃; for 2h;		85%
L-isoserine
565-71-9, 632-11-1, 632-12-2, 632-13-3

L-isoserine

4-fluoro-2-(trifluoromethyl)benzonitrile
194853-86-6

4-fluoro-2-(trifluoromethyl)benzonitrile

(S)-3-((4-cyano-3-(trifluoromethyl)phenyl)amino)-2-hydroxypropanoic acid

(S)-3-((4-cyano-3-(trifluoromethyl)phenyl)amino)-2-hydroxypropanoic acid

Conditions
ConditionsYield
With triethylamine In water; dimethyl sulfoxide at 120℃; for 16h;95%
(S)-3-Amino-1,2-propanediol
61278-21-5

(S)-3-Amino-1,2-propanediol

4-fluoro-2-(trifluoromethyl)benzonitrile
194853-86-6

4-fluoro-2-(trifluoromethyl)benzonitrile

(S)-4-((2,3-dihydroxypropyl)amino)-2-(trifluoromethyl)benzonitrile

(S)-4-((2,3-dihydroxypropyl)amino)-2-(trifluoromethyl)benzonitrile

Conditions
ConditionsYield
With triethylamine In dimethyl sulfoxide at 120℃; for 16h;90%
3-Iodophenol
626-02-8

3-Iodophenol

4-fluoro-2-(trifluoromethyl)benzonitrile
194853-86-6

4-fluoro-2-(trifluoromethyl)benzonitrile

C14H7F3INO

C14H7F3INO

Conditions
ConditionsYield
With potassium carbonate In dimethyl sulfoxide at 110℃; for 2h;86.1%
(2R,5S)-2,5-dimethyl-1-piperazinecarboxylic acid 1,1-dimethylethyl ester
309915-46-6

(2R,5S)-2,5-dimethyl-1-piperazinecarboxylic acid 1,1-dimethylethyl ester

4-fluoro-2-(trifluoromethyl)benzonitrile
194853-86-6

4-fluoro-2-(trifluoromethyl)benzonitrile

tert-butyl (2R,5S)-4-(4-cyano-3-(trifluoromethyl)phenyl)-2,5-dimethylpiperazine-1-carboxylate
648423-57-8

tert-butyl (2R,5S)-4-(4-cyano-3-(trifluoromethyl)phenyl)-2,5-dimethylpiperazine-1-carboxylate

Conditions
ConditionsYield
With potassium carbonate In water; dimethyl sulfoxide at 80℃;90%
Methacrylamide
79-39-0

Methacrylamide

4-fluoro-2-(trifluoromethyl)benzonitrile
194853-86-6

4-fluoro-2-(trifluoromethyl)benzonitrile

N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylacrylamide
90357-53-2

N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylacrylamide

Conditions
ConditionsYield
With sodium hydride In N,N-dimethyl-formamide at 20℃; for 4h;97%
With hydrogenchloride In hexane; water; N,N-dimethyl-formamide97%
With sodium hydride In N,N-dimethyl-formamide at 20℃; for 3h; Inert atmosphere;49%
(3,3,3-trifluoropropyl)amine hydrochloride
2968-33-4

(3,3,3-trifluoropropyl)amine hydrochloride

4-fluoro-2-(trifluoromethyl)benzonitrile
194853-86-6

4-fluoro-2-(trifluoromethyl)benzonitrile

2-(trifluoromethyl)-4-[(3,3,3-trifluoropropyl)amino]benzonitrile

2-(trifluoromethyl)-4-[(3,3,3-trifluoropropyl)amino]benzonitrile

Conditions
ConditionsYield
With N-ethyl-N,N-diisopropylamine In dimethyl sulfoxide at 200℃; for 0.333333h; microwave;61%
With N-ethyl-N,N-diisopropylamine In dimethyl sulfoxide at 200℃; for 0.333333h;61%
4-fluoro-2-(trifluoromethyl)benzonitrile
194853-86-6

4-fluoro-2-(trifluoromethyl)benzonitrile

A

(1S,4S)-4-(4-hydroxy-1-methyl-pentyloxy)-2-trifluoromethyl-benzonitrile
862582-50-1

(1S,4S)-4-(4-hydroxy-1-methyl-pentyloxy)-2-trifluoromethyl-benzonitrile

B

(1S,4S)-4-(4-hydroxy-1-methylpentyloxy)-2-trifluoromethyl-benzonitrile
868597-38-0

(1S,4S)-4-(4-hydroxy-1-methylpentyloxy)-2-trifluoromethyl-benzonitrile

Conditions
ConditionsYield
Stage #1: (2S,5S)-2,5-hexanediol With sodium hydride In tetrahydrofuran for 1.08333h;
Stage #2: 4-fluoro-2-(trifluoromethyl)benzonitrile In tetrahydrofuran at 20℃; for 4.58333h; Heating / reflux;		A 65%
B n/a
Stage #1: (2S,5S)-2,5-hexanediol With sodium hydride In tetrahydrofuran at 6.5℃; for 1.08333h;
Stage #2: 4-fluoro-2-(trifluoromethyl)benzonitrile In tetrahydrofuran at 6.5 - 20℃;		A 34%
B n/a
4-fluoro-2-(trifluoromethyl)benzonitrile
194853-86-6

4-fluoro-2-(trifluoromethyl)benzonitrile

trans-4-aminocyclohexan-1-ol
27489-62-9

trans-4-aminocyclohexan-1-ol

4-(trans-4-hydroxy-cyclohexylamino)-2-trifluoromethyl-benzonitrile

4-(trans-4-hydroxy-cyclohexylamino)-2-trifluoromethyl-benzonitrile

Conditions
ConditionsYield
With potassium carbonate In water; acetonitrile at 80℃; for 72h;80%
(2R)-2-aminopentan-1-ol
80696-30-6

(2R)-2-aminopentan-1-ol

4-fluoro-2-(trifluoromethyl)benzonitrile
194853-86-6

4-fluoro-2-(trifluoromethyl)benzonitrile

(R)-4-(1-hydroxymethyl-butylamino)-2-trifluoromethyl-benzonitrile

(R)-4-(1-hydroxymethyl-butylamino)-2-trifluoromethyl-benzonitrile

Conditions
ConditionsYield
With N-ethyl-N,N-diisopropylamine In dimethyl sulfoxide at 180℃; for 0.25h; Microwave irradiation;68%
(1S)-1-(benzylthiomethyl)-2-hydroxyethylamine
85803-43-6

(1S)-1-(benzylthiomethyl)-2-hydroxyethylamine

4-fluoro-2-(trifluoromethyl)benzonitrile
194853-86-6

4-fluoro-2-(trifluoromethyl)benzonitrile

4-((R)-1-benzylsulfanylmethyl-2-hydroxy-ethylamino)-2-trifluoromethyl-benzonitrile

4-((R)-1-benzylsulfanylmethyl-2-hydroxy-ethylamino)-2-trifluoromethyl-benzonitrile

Conditions
ConditionsYield
With N-ethyl-N,N-diisopropylamine In dimethyl sulfoxide at 180℃; for 0.25h; Microwave irradiation;71%
4-(2-hydroxy-ethyl)-piperidin-4-ol
89855-48-1

4-(2-hydroxy-ethyl)-piperidin-4-ol

4-fluoro-2-(trifluoromethyl)benzonitrile
194853-86-6

4-fluoro-2-(trifluoromethyl)benzonitrile

4-[4-Hydroxy-4-(2-hydroxy-ethyl)-piperidin-1-yl]-2-trifluoromethyl-benzonitrile

4-[4-Hydroxy-4-(2-hydroxy-ethyl)-piperidin-1-yl]-2-trifluoromethyl-benzonitrile

Conditions
ConditionsYield
With triethylamine In N,N-dimethyl-formamide at 80℃; for 4h;68%
(R)-[1-(naphthalen-2-yl)ethyl]amine
1201-74-7, 3082-62-0, 3906-16-9, 64234-21-5

(R)-[1-(naphthalen-2-yl)ethyl]amine

4-fluoro-2-(trifluoromethyl)benzonitrile
194853-86-6

4-fluoro-2-(trifluoromethyl)benzonitrile

4-{[(1R)-1-(2-Naphthyl)ethyl]amino}-2-(trifluoromethyl)benzonitrile
916810-38-3

4-{[(1R)-1-(2-Naphthyl)ethyl]amino}-2-(trifluoromethyl)benzonitrile

Conditions
ConditionsYield
With caesium carbonate In dimethyl sulfoxide at 90℃; for 2h;74%
4-fluoro-2-(trifluoromethyl)benzonitrile
194853-86-6

4-fluoro-2-(trifluoromethyl)benzonitrile

(4-fluoro-2-(trifluoromethyl)phenyl)methanamine
202522-22-3

(4-fluoro-2-(trifluoromethyl)phenyl)methanamine

Conditions
ConditionsYield
With hydrogen; Raney Ni In ethanol under 2585.81 Torr;
With hydrogen In ethanol under 2585.81 Torr;0.4 g
1-(tert-butoxycarbonyl)-4-aminopiperidine
87120-72-7

1-(tert-butoxycarbonyl)-4-aminopiperidine

4-fluoro-2-(trifluoromethyl)benzonitrile
194853-86-6

4-fluoro-2-(trifluoromethyl)benzonitrile

tert-butyl 4-[[4-cyano-3-(trifluoromethyl)phenyl]amino]piperidine-1-carboxylate
1247030-47-2

tert-butyl 4-[[4-cyano-3-(trifluoromethyl)phenyl]amino]piperidine-1-carboxylate

Conditions
ConditionsYield
With potassium carbonate In dimethyl sulfoxide at 100℃;51%
With potassium carbonate In dimethyl sulfoxide at 100℃; Solvent;51%
1,1-dimethylethylenediamine
811-93-8

1,1-dimethylethylenediamine

4-fluoro-2-(trifluoromethyl)benzonitrile
194853-86-6

4-fluoro-2-(trifluoromethyl)benzonitrile

4-((2-amino-2-methylpropyl)amino)-2-(trifluoromethyl)benzonitrile

4-((2-amino-2-methylpropyl)amino)-2-(trifluoromethyl)benzonitrile

Conditions
ConditionsYield
With potassium carbonate In N,N-dimethyl-formamide at 80℃; for 3h;72%

4-Fluoro-2-trifluoromethylbenzonitrile Specification

The Benzonitrile,4-fluoro-2-(trifluoromethyl)- with the CAS number 194853-86-6 is also called 2-Trifluoromethyl-4-fluorobenzonitrile. Both the systematic name and IUPAC name are 4-fluoro-2-(trifluoromethyl)benzonitrile. Its molecular formula is C8H3F4N. This chemical belongs to the following product categories: (1)Benzene derivatives; (2)Aromatic Nitriles; (3)Benzoic acid; (4)Benzotrifluoride Series.

The properties of the Benzonitrile,4-fluoro-2-(trifluoromethyl)- are: (1)ACD/LogP: 2.51; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.51; (4)ACD/LogD (pH 7.4): 2.51; (5)ACD/BCF (pH 5.5): 47.53; (6)ACD/BCF (pH 7.4): 47.53; (7)ACD/KOC (pH 5.5): 552.06; (8)ACD/KOC (pH 7.4): 552.06; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 23.79 Å2; (13)Index of Refraction: 1.443; (14)Molar Refractivity: 36.42 cm3; (15)Molar Volume: 137.1 cm3; (16)Polarizability: 14.43×10-24cm3; (17)Surface Tension: 30.4 dyne/cm; (18)Enthalpy of Vaporization: 44.03 kJ/mol; (19)Vapour Pressure: 0.269 mmHg at 25°C.

While using this chemical, you should be very cautious. This chemical is harmful by inhalation, in contact with skin and if swallowed. It is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing, gloves and eye/face protection. Then in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Finally in case of accident or if you feel unwell, you should seek medical advice immediately (show the label whenever possible).

You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1c(cc(F)cc1)C(F)(F)F
(2)InChI: InChI=1/C8H3F4N/c9-6-2-1-5(4-13)7(3-6)8(10,11)12/h1-3H
(3)InChIKey: LCCPQUYXMFXCAC-UHFFFAOYAW

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