3-(Trifluoromethyl)benzonitrile supplier

Name
3-(Trifluoromethyl)benzonitrile
EINECS 206-711-4
CAS No. 368-77-4
Article Data69
CAS DataBase
Density 1.29 g/cm³
Solubility
Melting Point 16-20 °C(lit.)
Formula C₈H₄F₃N
Boiling Point 189 °C at 760 mmHg
Molecular Weight 171.122
Flash Point 72.2 °C
Transport Information
Appearance Colorless or light yellow liquid
Safety 45-36
Risk Codes 20/21/22
Molecular Structure
Hazard Symbols Xn
Synonyms m-Tolunitrile,a,a,a-trifluoro- (7CI,8CI);1-Cyano-3-(trifluoromethyl)benzene;NSC 88314;m-(Trifluoromethyl)benzonitrile;m-(Trifluoromethyl)cyanobenzene;a,a,a-Trifluoro-m-tolunitrile;3-Trifluoromethylbenzonitrile;
PSA 23.79000
LogP 2.57708

Synthetic route

: 401-81-0
m-trifluoromethylphenyl iodide

: 143-33-9
sodium cyanide

: 368-77-4
3-trifluoromethylbenzonitrile

Conditions

Conditions	Yield
With sodium tetrahydroborate; zinc(II) chloride; Na2{PdCl2(Ph2P(m-C6H4SO3))2} In n-heptane; water for 3h; Heating;	93%

: 454-89-7
3-Trifluoromethylbenzaldehyde

: 368-77-4
3-trifluoromethylbenzonitrile

Conditions

Conditions	Yield
With ammonium hydroxide; sodium persulfate; sodium iodide; iron(II) chloride In 1,2-dichloro-ethane at 20 - 50℃; for 16h;	92%
With hydroxylamine hydrochloride In methanol; water at 20℃; for 18h; Irradiation;	87%
Multi-step reaction with 2 steps 1: hydroxylamine hydrochloride 2: 8 percent Chromat. / 2,3-dichloro-5,6-dicyano-1,4-benzoquinone / acetonitrile / 0.5 h / Photolysis View Scheme
Multi-step reaction with 2 steps 1: hydroxylamine hydrochloride; potassium carbonate / 20 °C 2: potassium carbonate; fluorosulfonyl fluoride / 12 h / 20 °C View Scheme
Multi-step reaction with 2 steps 1: hydroxylamine / acetonitrile / 2 h / Reflux 2: triethylamine; fluorosulfonyl fluoride / acetonitrile / 0.5 h / 20 °C View Scheme

: 401-78-5
3-bromo-1-trifluoromethylbenzene

: potassiumhexacyanoferrate(II) trihydrate

: 368-77-4
3-trifluoromethylbenzonitrile

Conditions

Conditions	Yield
With tris-(dibenzylideneacetone)dipalladium(0); tris(2-morpholinophenyl)phosphine; potassium carbonate In water; tert-butyl alcohol at 85℃; for 5h; Schlenk technique; Inert atmosphere;	89%
With tetrabutylammomium bromide; copper(II) acetate monohydrate; potassium iodide In water at 180℃; for 22h;	83%

: 773837-37-9
sodium cyanide

: 401-78-5
3-bromo-1-trifluoromethylbenzene

: 368-77-4
3-trifluoromethylbenzonitrile

Conditions

Conditions	Yield
With tri-tert-butyl phosphine; [Pd2(dba)5]; zinc In tetrahydrofuran; acetonitrile at 70℃; for 2h;	88%

: 1423-26-3
(meta-(trifluoromethyl)phenyl)boronic acid

: 5-bromo-3-thiocyanatoindole

: 368-77-4
3-trifluoromethylbenzonitrile

Conditions

Conditions	Yield
With N,N,N-trimethyl-2-(sulfooxy)ethanaminium palladium(II) chloride; sodium carbonate In tetrahydrofuran; 5,5-dimethyl-1,3-cyclohexadiene; water for 2h;	87%

: 2987-46-4
4-thiocyanatoaniline

: 1423-26-3
(meta-(trifluoromethyl)phenyl)boronic acid

: 368-77-4
3-trifluoromethylbenzonitrile

Conditions

Conditions	Yield
With N,N,N-trimethyl-2-(sulfooxy)ethanaminium palladium(II) chloride; sodium carbonate In tetrahydrofuran; 5,5-dimethyl-1,3-cyclohexadiene; water for 2h;	87%

: 53515-17-6
3-(trifluoromethyl)benzothioamide

: 368-77-4
3-trifluoromethylbenzonitrile

Conditions

Conditions	Yield
With methylene blue; 1,8-diazabicyclo[5.4.0]undec-7-ene In acetonitrile at 25℃; Sealed tube; Irradiation;	85%

: 21906-39-8
3-(trifluoromethyl)phenylacetone

: 368-77-4
3-trifluoromethylbenzonitrile

Conditions

Conditions	Yield
With aluminum (III) chloride; sodium nitrite In N,N-dimethyl-formamide at 120℃; for 4h; Schlenk technique;	84%

: 349-75-7
3-(trifluoromethyl)benzyl alcohol

: 368-77-4
3-trifluoromethylbenzonitrile

Conditions

Conditions	Yield
With ammonium hydroxide; oxygen In tert-Amyl alcohol under 7500.75 Torr; for 24h; Green chemistry;	83%
With 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; ammonium acetate; oxygen; nitric acid; acetic acid at 50℃; under 760.051 Torr; for 12h; Sealed tube;	67%
With ammonium hydroxide; oxygen In tert-Amyl alcohol at 130℃; under 3750.38 Torr; for 24h;	82 %Chromat.
Multi-step reaction with 3 steps 1: potassium carbonate; fluorosulfonyl fluoride; dimethyl sulfoxide / 12 h / 20 °C 2: hydroxylamine hydrochloride; potassium carbonate / 20 °C 3: potassium carbonate; fluorosulfonyl fluoride / 12 h / 20 °C View Scheme

: 401-78-5
3-bromo-1-trifluoromethylbenzene

: potassium ferrocyanide

: 368-77-4
3-trifluoromethylbenzonitrile

Conditions

Conditions	Yield
With dichloro[bis{1-(dicyclohexylphosphanyl)piperidine}]palladium; sodium carbonate In 1-methyl-pyrrolidin-2-one at 140℃; for 14h; Inert atmosphere;	82%
With hydrogen tetrachloropalladate; sodium phosphate In N,N-dimethyl-formamide at 120℃; for 8h; Inert atmosphere;	80 %Spectr.

: 2969-81-5
4-bromoethylbutanoate

: 328-87-0
2-chloro-5-(trifluoromethyl)benzonitrile

A: 2050-23-9
diethyl suberate

B: 368-77-4
3-trifluoromethylbenzonitrile

C: 1365610-72-5
ethyl 4-(2-cyano-4-(trifluoromethyl)phenyl)butanoate

D: C16H6F6N2

E: 105-54-4
butanoic acid ethyl ester

Conditions

Conditions	Yield
With pyridine; 1,3-dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone; 4,4'-Dimethoxy-2,2'-bipyridin; NiI2*3.5H2O; sodium iodide; zinc at 20 - 60℃; for 18h; chemoselective reaction;	A n/a B n/a C 80% D n/a E n/a

...Expand

: 401-78-5
3-bromo-1-trifluoromethylbenzene

: 7321-55-3
2,2-dimethylmalononitrile

: 368-77-4
3-trifluoromethylbenzonitrile

Conditions

Conditions	Yield
Stage #1: 3-bromo-1-trifluoromethylbenzene With TurboGrignard In tetrahydrofuran at 0℃; for 2h; Stage #2: 2,2-dimethylmalononitrile In tetrahydrofuran at 0 - 23℃; for 16h;	79%

: 2740-83-2
3-(TRIFLUOROMETHYL)BENZYLAMINE

: 368-77-4
3-trifluoromethylbenzonitrile

Conditions

Conditions	Yield
With Dess-Martin periodane In dichloromethane at 25℃; for 0.25h;	77%
With C68H64Cl2N6P2Ru2(4+)2F6P(1-)2Cl(1-); caesium carbonate In N,N-dimethyl-formamide at 100℃; for 24h; Inert atmosphere; Green chemistry;	70.2%
With copper(l) iodide; oxygen In dichloromethane at 20℃; under 760.051 Torr; for 6h; Sealed tube;	71 %Spectr.

: 368-83-2
3-(trifluoromethyl)benzaldehyde oxime

: 368-77-4
3-trifluoromethylbenzonitrile

Conditions

Conditions	Yield
With trifluoromethylsulfonic anhydride In dichloromethane at 20℃; for 12h; Inert atmosphere;	71%
With fluorosulfonyl fluoride; potassium carbonate at 20℃; for 12h;	210 mg
With fluorosulfonyl fluoride; triethylamine In acetonitrile at 20℃; for 0.5h;

: 69113-59-3
3-iodobenzonitrile

: 1,10-phenanthroline trifluoroacetic acid cuprous (I)

: 368-77-4
3-trifluoromethylbenzonitrile

Conditions

Conditions	Yield
With sodium fluoride In N,N-dimethyl-formamide at 140℃; for 8h; Inert atmosphere; Sealed tube;	66%

: 557-21-1
zinc(II) cyanide

: 1-(3-(trifluoromethyl)benzoyl)piperidine-2,6-dione

: 368-77-4
3-trifluoromethylbenzonitrile

Conditions

Conditions	Yield
With palladium diacetate; cyclohexyldiphenylphosphine In 1,4-dioxane at 150℃; for 16h; Inert atmosphere; Schlenk technique; chemoselective reaction;	66%

: 10442-39-4
tetra-n-butylammonium cyanide

: 114650-56-5
C13H9F3N2S

A: 368-77-4
3-trifluoromethylbenzonitrile

B: 53451-90-4
phenyl 4-trifluoromethylphenyl sulfide

Conditions

Conditions	Yield
In dimethyl sulfoxide at 25℃; for 1h; Irradiation;	A 61% B 13%

...Expand

: 114650-56-5
C13H9F3N2S

A: 368-77-4
3-trifluoromethylbenzonitrile

B: 2715-07-3
(3-trifluoromethyl-phenyl)-phenyl sulfide

Conditions

Conditions	Yield
With tetramethylammonium cyanide In dimethyl sulfoxide at 25℃; for 1h; Irradiation;	A 61% B 13%

: 55305-43-6
N-cyano-N-phenyl-p-toluenesulfonamide

: 1423-26-3
(meta-(trifluoromethyl)phenyl)boronic acid

: 368-77-4
3-trifluoromethylbenzonitrile

Conditions

Conditions	Yield
With hydroxo(1,5-cyclooctadiene)rhodium (I) dimer; potassium carbonate In 1,4-dioxane at 80℃; for 4h; Inert atmosphere;	58%

: 214360-46-0
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

: potassium trimethoxy(trifluoromethyl)boranuide

: 368-77-4
3-trifluoromethylbenzonitrile

Conditions

Conditions	Yield
With oxygen; copper diacetate In dimethyl sulfoxide at 60℃; under 760.051 Torr; for 16h;	40%

: 98-46-4
3-trifluoromethylnitrobenzene

: 13435-20-6
tetraethylammoniumcyanide

A: 368-77-4
3-trifluoromethylbenzonitrile

B: 778-94-9
2-nitro-4-trifluoromethyl-benzonitrile

Conditions

Conditions	Yield
With tetrabutylammonium tetrafluoroborate In N,N-dimethyl-formamide at 10℃; Electrolysis;	A 27% B n/a

...Expand

: 98-16-8
3-trifluoromethylaniline

: 368-77-4
3-trifluoromethylbenzonitrile

Conditions

Conditions	Yield
With hydrogenchloride Diazotization.Behandlung der Diazoniumsalzloesung mit Kupferkaliumcyanuer;
With alkali-tetracyanocuprate (I)-solution Diazotization;

: 626-17-5
benzene-1,3-dicarbonitrile

: ortho-trifluoromethylbenzonitrile anion

A: 368-77-4
3-trifluoromethylbenzonitrile

B: C8H4N2(1-)

Conditions

Conditions	Yield
at 149.9℃; Thermodynamic data; ΔG0;

...Expand

: 460-19-5
ethanedinitrile

: 98-08-8
α,α,α-trifluorotoluene

A: 462-06-6
fluorobenzene

B: 368-77-4
3-trifluoromethylbenzonitrile

C: 455-18-5
4-CF3C6H4CN

D: 447-60-9
2-(trifluoromethyl)benzonitrile

Conditions

Conditions	Yield
gaseous plasma of glow discharge; Yield given. Further byproducts given. Yields of byproduct given;

...Expand

: 460-19-5
ethanedinitrile

: 98-08-8
α,α,α-trifluorotoluene

A: 74-90-8
hydrogen cyanide

B: 368-77-4
3-trifluoromethylbenzonitrile

C: 455-18-5
4-CF3C6H4CN

D: 447-60-9
2-(trifluoromethyl)benzonitrile

E: 100-47-0
benzonitrile

F: 108-88-3
toluene

Conditions

Conditions	Yield
Product distribution; plasma apparatus; a variety of substituted benzenes and pyridine similarly cyanated;	A n/a B 32 % Chromat. C 9.1 % Chromat. D 11 % Chromat. E 6.0 % Chromat. F n/a

...Expand

: 100-17-4
para-methoxynitrobenzene

: ortho-trifluoromethylbenzonitrile anion

A: 368-77-4
3-trifluoromethylbenzonitrile

B: 34473-10-4
1-methoxy-4-nitro-benzene; radical anion

Conditions

Conditions	Yield
at 149.9℃; Thermodynamic data; ΔG0;

...Expand

: 98-08-8
α,α,α-trifluorotoluene

A: 462-06-6
fluorobenzene

B: 368-77-4
3-trifluoromethylbenzonitrile

C: 447-60-9
2-(trifluoromethyl)benzonitrile

D: 71-43-2
benzene

Conditions

Conditions	Yield
gaseous plasma of glow discharge; Yield given. Further byproducts given. Yields of byproduct given;

...Expand

: 83-41-0
2,3-dimethylnitrobenzene

: ortho-trifluoromethylbenzonitrile anion

A: 368-77-4
3-trifluoromethylbenzonitrile

B: 35963-33-8
1,2-Dimethyl-3-nitro-benzene

Conditions

Conditions	Yield
at 149.9℃; Thermodynamic data; ΔG0;

...Expand

: 125330-15-6
(m-(trifluoromethyl)phenyl)bromodiazirine

: 930-69-8
sodium thiophenolate

A: 368-77-4
3-trifluoromethylbenzonitrile

B: 26130-45-0
3-(trifluoromethyl)benzene-1-carboximidamide

C: 882-33-7
diphenyldisulfane

Conditions

Conditions	Yield
In methanol at 25℃; Rate constant;

...Expand

: 368-77-4
3-trifluoromethylbenzonitrile

: 40067-80-9
(Z)-N’-hydroxy-3-(trifluoromethyl)benzimidamide

Conditions

Conditions	Yield
With hydroxylamine hydrochloride; sodium carbonate In ethanol for 22h; Reflux;	100%
With hydroxylamine hydrochloride; triethylamine In ethanol Heating;
With hydroxylamine hydrochloride; triethylamine In ethanol at 80℃; for 4h; Inert atmosphere; Schlenk technique;

: 368-77-4
3-trifluoromethylbenzonitrile

: 26130-45-0
3-(trifluoromethyl)benzene-1-carboximidamide

Conditions

Conditions	Yield
With lithium hexamethyldisilazane In tetrahydrofuran; toluene at 20℃; Inert atmosphere;	100%

: 368-77-4
3-trifluoromethylbenzonitrile

: 2944-96-9
(3-(trifluoromethyl)phenyl)methanamine hydrochloride

Conditions

Conditions	Yield
Stage #1: 3-trifluoromethylbenzonitrile With [2,6-η6:η1-bis(2,4,6-trimethylphenyl)phenylthiolato]triethylphosphineruthenium(II)tetrakis[3,5-bis(trifluoromethyl)phenyl]borate; diethylphenylsilane at 20℃; for 18h; Glovebox; Inert atmosphere; Stage #2: With hydrogenchloride In diethyl ether at 20℃; for 1h; Glovebox; Inert atmosphere;	99%
Stage #1: 3-trifluoromethylbenzonitrile With hydrogen; C20H40MoN2O2P2; sodium triethylborohydride In tetrahydrofuran; toluene at 100℃; under 37503.8 Torr; for 24h; Autoclave; Stage #2: With hydrogenchloride In diethyl ether; water
Multi-step reaction with 3 steps 1: C16H11BrMnN3O3 / tetrahydrofuran / 24 h / 120 °C / Inert atmosphere; Sealed tube 2: sodium hydroxide; water / tetrahydrofuran; methanol / 20 °C 3: hydrogenchloride / water / 20 °C View Scheme

: 368-77-4
3-trifluoromethylbenzonitrile

: 40067-80-9
N'-hydroxy-3-(trifluoromethyl)benzenecarboximidamide

Conditions

Conditions	Yield
With hydroxylamine monohydrate In ethanol at 90℃; for 1.5h; Sealed tube;	98%
With hydroxylamine hydrochloride; sodium carbonate In ethanol Heating;	96%
With hydroxylamine hydrochloride; sodium carbonate In ethanol; water

: 5419-55-6
Triisopropyl borate

: 368-77-4
3-trifluoromethylbenzonitrile

: 126-30-7
2,2-Dimethyl-1,3-propanediol

: 883898-98-4
2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5-(trifluoromethyl)benzonitrile

Conditions

Conditions	Yield
Stage #1: Triisopropyl borate; 3-trifluoromethylbenzonitrile With 2,2,6,6-tetramethylpiperidinyl-lithium In tetrahydrofuran; hexane at -78 - 20℃; Stage #2: 2,2-Dimethyl-1,3-propanediol In tetrahydrofuran; hexane at 20℃; for 1h;	98%

...Expand

: 368-77-4
3-trifluoromethylbenzonitrile

: 917-54-4
methyllithium

: 153390-61-5
1-methyl-1-[(3-trifluoromethyl)-phenyl]ethylamine

Conditions

Conditions	Yield
Stage #1: methyllithium With cerium(III) chloride In tetrahydrofuran; diethyl ether at -50℃; for 0.5h; Stage #2: 3-trifluoromethylbenzonitrile In tetrahydrofuran; diethyl ether at -50 - 20℃;	98%

: 368-77-4
3-trifluoromethylbenzonitrile

: 5-(3-(trifluoromethyl)phenyl)-1H-tetrazole

Conditions

Conditions	Yield
With sodium azide; tetra(n-butyl)ammonium hydrogensulfate In water at 85℃; for 3h; Green chemistry;	98%
With sodium azide; triethylamine hydrochloride	80%
With sodium azide; N,N-dimethylammonium chloride In N,N-dimethyl-formamide at 110 - 115℃; for 8h;
With sodium azide; triethylamine hydrochloride In toluene at 120℃;
With trimethylsilylazide at 140℃; for 4h; Reagent/catalyst; Temperature; Sealed tube;

: 368-77-4
3-trifluoromethylbenzonitrile

: 53515-17-6
3-(trifluoromethyl)benzothioamide

Conditions

Conditions	Yield
With pyridine; hydrogen sulfide; triethylamine at 20℃; Addition;	97.5%
With hydrogenchloride; thioacetamide In N,N-dimethyl-formamide at 100℃; for 19h;	88%
With pyridine; diammonium sulfide; triethylamine In water at 50℃;

: 368-77-4
3-trifluoromethylbenzonitrile

: 2740-83-2
3-(TRIFLUOROMETHYL)BENZYLAMINE

Conditions

Conditions	Yield
With sodium tetrahydroborate In water at 95℃; for 1h; chemoselective reaction;	97%
With C28H29Cl2CoNP2; hydrogen; sodium triethylborohydride In 1,4-dioxane at 80℃; under 37503.8 Torr; for 6h;	87%
With hydrogen; silica gel; nickel In methanol; ammonia at 120℃; under 7600 Torr; for 6h;	86%

: 368-77-4
3-trifluoromethylbenzonitrile

: methyl 2-diazo-2-(fluorosulfonyl)acetate

: 5-methoxy-2-(3-(trifluoromethyl)phenyl)oxazole-4-sulfonyl fluoride

Conditions

Conditions	Yield
Stage #1: 3-trifluoromethylbenzonitrile With dirhodium tetraacetate In chloroform at 70℃; Stage #2: methyl 2-diazo-2-(fluorosulfonyl)acetate In chloroform at 70℃; for 12h;	97%

: 368-77-4
3-trifluoromethylbenzonitrile

: 137-07-5
2-amino-benzenethiol

: 133389-19-2
2-(3-(trifluoromethyl)phenyl)benzo[d]thiazole

Conditions

Conditions	Yield
With ortho-methylbenzoic acid at 120℃; for 14h;	96%
With trifluorormethanesulfonic acid In neat (no solvent) at 100℃; for 12h;	90%
With sodium hydride 1.) THF, RT, 15 min, 2.) THF, 60 deg C, 3 h; Yield given. Multistep reaction;

: 368-77-4
3-trifluoromethylbenzonitrile

: 141-43-5
ethanolamine

: 851513-74-1
2-(3-(trifluoromethyl)phenyl)-4,5-dihydrooxazole

Conditions

Conditions	Yield
With chloro[1,3-bis(2,6-di-i-propylphenyl)imidazol-2-ylidene]copper(I); sodium acetate In neat (no solvent) at 100℃; for 16h; Glovebox; Inert atmosphere;	95%
With calcium chloride In 5,5-dimethyl-1,3-cyclohexadiene at 125℃;	86%
With calcium chloride In 5,5-dimethyl-1,3-cyclohexadiene at 125℃;	85%
With calcium chloride In xylene at 125℃; for 24h;	77%
With calcium chloride In 5,5-dimethyl-1,3-cyclohexadiene at 125℃; for 24h; Inert atmosphere;	77%

: 368-77-4
3-trifluoromethylbenzonitrile

: 1801-10-1
3-trifluoromethylbenzamide

Conditions

Conditions	Yield
Stage #1: 3-trifluoromethylbenzonitrile With caesium carbonate In 2-pyrrolidinon at 130℃; for 2h; Sealed vessel; Stage #2: With methanol In 2-pyrrolidinon; dichloromethane at 20℃; Filtering through Celite pad;	95%
With water; sodium hydroxide In ethanol at 90℃; for 17h;	95%

: 368-77-4
3-trifluoromethylbenzonitrile

: 1666-17-7
benzaldehyde p-toluenesulfonylhydrazone

: 4-phenyl-5-(3-(trifluoromethyl)phenyl)-2H-1,2,3-triazole

Conditions

Conditions	Yield
With potassium tert-butylate In 5,5-dimethyl-1,3-cyclohexadiene at 90℃; for 4h; Inert atmosphere;	95%

: 368-77-4
3-trifluoromethylbenzonitrile

: 67033-70-9
tert-butyl(trimethylsilyl)phosphine

: tert-butyl-(3-trifluoromethyl-phenyl)-phosphane

Conditions

Conditions	Yield
bis-triphenylphosphine-palladium(II) chloride at 100℃; for 40h;	94%

: 504-29-0
2-aminopyridine

: 368-77-4
3-trifluoromethylbenzonitrile

: 253328-67-5
2-(3-(trifluoromethyl)phenyl)-[1,2,4]triazolo[1,5-a]pyridine

Conditions

Conditions	Yield
With zinc(II) iodide In 1,2-dichloro-benzene at 130℃; for 24h; Sealed tube;	94%
With 1,10-Phenanthroline; oxygen; copper(I) bromide; zinc(II) iodide In 1,2-dichloro-benzene at 130℃; for 24h;	90%
With air; copper-zinc supported on Al2O3-TiO2 In 1,2-dichloro-benzene at 140℃; for 20h; Green chemistry;	82%

: 368-77-4
3-trifluoromethylbenzonitrile

: 38442-51-2
tert-butylmercury chloride

: 5-(trifluoromethyl)-2-(1,1-dimethylethyl)benzonitrile

Conditions

Conditions	Yield
With 1,4-diaza-bicyclo[2.2.2]octane In dimethyl sulfoxide at 30 - 35℃; for 48h; Irradiation;	91%

: 67-56-1
methanol

: 368-77-4
3-trifluoromethylbenzonitrile

: 56108-09-9
methyl 3-(trifluoromethyl)benzimidate hydrochloride

Conditions

Conditions	Yield
With hydrogenchloride at 20 - 40℃; for 6h;	90%
With hydrogenchloride In diethyl ether at 0 - 5℃;	80%
With hydrogenchloride In diethyl ether at 3 - 4℃;
With hydrogenchloride In toluene for 20h; Ambient temperature;

: 368-77-4
3-trifluoromethylbenzonitrile

: 454-89-7
3-Trifluoromethylbenzaldehyde

Conditions

Conditions	Yield
With formic acid; hydrogen In water at 80℃; under 15751.6 Torr; for 10h;	89%
With formic acid; hydrogen; Ni/Al-alloy In water at 80℃; under 18751.9 Torr; for 7h;	85%
With hydrogenchloride; diethyl ether; tin(ll) chloride

: 368-77-4
3-trifluoromethylbenzonitrile

: 124-42-5
acetamidine hydrochloride

: 1094688-10-4
5-methyl-3-(3-(trifluoromethyl)phenyl)-1H-1,2,4-triazole

Conditions

Conditions	Yield
With caesium carbonate In dimethyl sulfoxide at 120℃; for 24h; Sealed tube;	88%
With oxygen; caesium carbonate; copper(I) bromide In dimethyl sulfoxide at 120℃; for 24h;	85%

: 368-77-4
3-trifluoromethylbenzonitrile

: 6-fluorobenzo[d]oxazole

: C14H7F4NO

Conditions

Conditions	Yield
With bis(1,5-cyclooctadiene)nickel (0); caesium carbonate; 1,2-bis-(dicyclohexylphosphino)ethane In diethylene glycol dimethyl ether at 140℃; for 24h; Sealed tube;	85%

: 64-17-5
ethanol

: 368-77-4
3-trifluoromethylbenzonitrile

: 55308-43-5
O-ethyl 3-trifluoromethylbenzimidate

Conditions

Conditions	Yield
With hydrogenchloride In chloroform at -5℃;	84%
With acetyl chloride at 25℃;

3-(Trifluoromethyl)benzonitrile Specification

The Benzonitrile,3-(trifluoromethyl)- with the CAS number 368-77-4 is also called 1-Cyano-3-(trifluoromethyl)benzene. Both the systematic name and IUPAC name are 3-(trifluoromethyl)benzonitrile. Its molecular formula is C₈H₄F₃N. The EINECS registry number is 206-711-4. This chemical belongs to the following product categories: (1)Aromatic Nitriles; (2)Nitrile; (3)Benzotrifluoride Series.

The properties of the Benzonitrile,3-(trifluoromethyl)- are: (1)ACD/LogP: 2.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.56; (4)ACD/LogD (pH 7.4): 2.56; (5)ACD/BCF (pH 5.5): 51.65; (6)ACD/BCF (pH 7.4): 51.65; (7)ACD/KOC (pH 5.5): 585.91; (8)ACD/KOC (pH 7.4): 585.91; (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: 1.46; (14)Molar Refractivity: 36.31 cm³; (15)Molar Volume: 132.4 cm³; (16)Polarizability: 14.39×10^-24cm³; (17)Surface Tension: 32 dyne/cm; (18)Enthalpy of Vaporization: 42.52 kJ/mol; (19)Vapour Pressure: 0.582 mmHg at 25°C.

Uses: This chemical can prepare 3-trifluoromethylbenzylamine. This reaction needs reagent LAH.

While using this chemical, you should be very cautious. This chemical is harmful by inhalation, in contact with skin and if swallowed. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing, gloves and eye/face protection. Then 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: FC(F)(F)c1cccc(C#N)c1
(2)InChI: InChI=1/C8H4F3N/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4H
(3)InChIKey: OGOBINRVCUWLGN-UHFFFAOYAZ

Product Name

3-(Trifluoromethyl)benzonitrile

Synthetic route

3-(Trifluoromethyl)benzonitrile Specification

Related Products

Hot Products