2,4,6-trifluorobenzonitrile
Conditions | Yield |
---|---|
In 1,4-dioxane at 100℃; for 3h; Kinetics; Inert atmosphere; Schlenk technique; Sealed tube; | 98% |
2,4,6-trifluoro-3,5-dichlorobenzonitrile
2,4,6-trifluorobenzonitrile
Conditions | Yield |
---|---|
With formic acid; zinc In water at 75℃; Solvent; | 85% |
With hydrogenchloride; acetic acid; zinc In water at 90 - 105℃; for 6h; Reagent/catalyst; Temperature; | 79.8% |
With palladium 10% on activated carbon; hydrogen; N-ethyl-N,N-diisopropylamine In ethyl acetate at 90℃; under 3750.38 Torr; for 12h; Solvent; Temperature; Reagent/catalyst; Autoclave; | |
With palladium 10% on activated carbon; hydrogen; triethylamine In ethyl acetate at 60 - 65℃; under 7500.75 - 9000.9 Torr; for 8h; Solvent; Temperature; Autoclave; |
2,4,6-trifluorobenzonitrile
Conditions | Yield |
---|---|
With acetic acid; zinc In water at 70℃; for 3h; | 60% |
2,4,6-trifluorobenzamide
2,4,6-trifluorobenzonitrile
Conditions | Yield |
---|---|
With phosphorus pentoxide at 200 - 250℃; for 1.25h; | 55% |
pentachlorobenzonitrile
2,4,6-trifluorobenzonitrile
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: potassium fluoride / sulfolane / 3 h / 130 - 140 °C / Inert atmosphere 2: N-ethyl-N,N-diisopropylamine; palladium 10% on activated carbon; hydrogen / ethyl acetate / 12 h / 90 °C / 3750.38 Torr / Autoclave View Scheme | |
Multi-step reaction with 2 steps 1: 1,3-dimethyl-2-imidazolidinone; potassium fluoride; cetyltrimethylammonium chloride / 3 h / 150 - 160 °C 2: palladium 10% on activated carbon; hydrogen; triethylamine / ethyl acetate / 8 h / 60 - 65 °C / 7500.75 - 9000.9 Torr / Autoclave View Scheme | |
Multi-step reaction with 2 steps 1: potassium fluoride; 18-crown-6 ether / sulfolane / 4 h / 125 - 135 °C / Inert atmosphere 2: zinc; hydrogenchloride; acetic acid / water / 6 h / 90 - 105 °C View Scheme |
2,4,6-trifluorobenzonitrile
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: Hexafluorobenzene; benzene / 3 h / 80 °C / Inert atmosphere; Schlenk technique; Sealed tube 2: dichloromethane / 4 h / 25 °C / Inert atmosphere; Schlenk technique; Sealed tube 3: 1,4-dioxane / 3 h / 100 °C / Inert atmosphere; Schlenk technique; Sealed tube View Scheme |
2,4,6-trifluorobenzonitrile
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: dichloromethane / 4 h / 25 °C / Inert atmosphere; Schlenk technique; Sealed tube 2: 1,4-dioxane / 3 h / 100 °C / Inert atmosphere; Schlenk technique; Sealed tube View Scheme |
2,4,6-trifluorobenzonitrile
C24H25F3N2O2SSi
Conditions | Yield |
---|---|
With μ1-carbonyl-η5-cyclopentadienyl-η2-dimethylfumaratecobalt In toluene at 110℃; for 15h; Inert atmosphere; regioselective reaction; | 100% |
4-Octyne
2,4,6-trifluorobenzonitrile
(Z)-3-(2,4,6-trifluorophenyl)-2-propylhex-2-enenitrile
Conditions | Yield |
---|---|
With bis(1,5-cyclooctadiene)nickel (0); triphenylborane; bis[2-(diphenylphosphino)phenyl] ether at 100℃; for 8h; Inert atmosphere; chemoselective reaction; | 98% |
4-methylphenylthiotrimethylsilane
2,4,6-trifluorobenzonitrile
Conditions | Yield |
---|---|
With carbon dioxide; tetrabutylammomium bromide; cesium fluoride at 110℃; under 172517 Torr; | 95% |
2,4,6-trifluorobenzonitrile
(2,4,6-trifluorophenyl)methanamine
Conditions | Yield |
---|---|
With ammonia; hydrogen In isopropyl alcohol at 65 - 75℃; under 7500.75 Torr; Reagent/catalyst; Temperature; | 94% |
With hydrogen; triethylamine In toluene at 115 - 125℃; under 15001.5 Torr; for 4h; Pressure; Temperature; Solvent; Reagent/catalyst; | 86.8% |
With ammonia; hydrogen In methanol at 90℃; under 7500.75 Torr; for 8h; Temperature; Autoclave; | 85% |
With 5%-palladium/activated carbon; hydrogen; propionic acid at 10 - 15℃; under 9750.98 - 11251.1 Torr; for 5h; Pressure; Temperature; Autoclave; | 39.3% |
With palladium 10% on activated carbon; hydrogen; acetic acid at 90℃; under 7500.75 Torr; for 16h; Reagent/catalyst; Temperature; | 6 g |
(4-tert-butylphenoxy)trimethylsilane
2,4,6-trifluorobenzonitrile
2,4,6-tris(4-tert-butylphenoxy)benzonitrile
Conditions | Yield |
---|---|
With carbon dioxide; tetrabutylammomium bromide; cesium fluoride at 110℃; under 172517 Torr; | 90% |
Conditions | Yield |
---|---|
With potassium tert-butylate In dichloromethane; N,N-dimethyl-formamide for 6h; Inert atmosphere; | 90% |
2,4,6-trifluorobenzonitrile
Conditions | Yield |
---|---|
Stage #1: C30H28N2 With sodium hydride In N,N-dimethyl-formamide at 25℃; for 3h; Inert atmosphere; Stage #2: 2,4,6-trifluorobenzonitrile In N,N-dimethyl-formamide at 25℃; for 24h; Inert atmosphere; | 90% |
2,4,6-trifluorobenzonitrile
Conditions | Yield |
---|---|
With platinum(IV) oxide; water-d2 at 250℃; for 14h; | 89% |
2,4,6-trifluorobenzonitrile
2-phenyl-1H-benzoimidazole
Conditions | Yield |
---|---|
With potassium carbonate In dimethyl sulfoxide at 150℃; for 12h; Inert atmosphere; | 88% |
With potassium carbonate In dimethyl sulfoxide at 150℃; for 12h; Inert atmosphere; | 88% |
Conditions | Yield |
---|---|
Stage #1: 4-(6-(9H-carbazol-9-yl)hexyloxy)-9H-carbazole With sodium hydride In tetrahydrofuran for 3.25h; Inert atmosphere; Stage #2: 2,4,6-trifluorobenzonitrile In tetrahydrofuran at 20℃; for 24h; Inert atmosphere; | 88% |
Stage #1: 4-(6-(9H-carbazol-9-yl)hexyloxy)-9H-carbazole With sodium hydride In tetrahydrofuran at 20℃; Inert atmosphere; Stage #2: 2,4,6-trifluorobenzonitrile In tetrahydrofuran for 12h; | 64% |
3-methoxycarbazole
2,4,6-trifluorobenzonitrile
Conditions | Yield |
---|---|
Stage #1: 3-methoxycarbazole With sodium hydride In tetrahydrofuran at 0℃; for 0.5h; Inert atmosphere; Stage #2: 2,4,6-trifluorobenzonitrile In tetrahydrofuran at 20℃; for 12h; | 88% |
2,4,6-trifluorobenzonitrile
Conditions | Yield |
---|---|
Stage #1: 3-(6-(9H-carbazol-9-yl)hexyloxy)-9H-carbazole With sodium hydride In tetrahydrofuran at 0℃; for 0.5h; Inert atmosphere; Stage #2: 2,4,6-trifluorobenzonitrile In tetrahydrofuran at 20℃; for 12h; | 86% |
morpholine
2,4,6-trifluorobenzonitrile
2,6-difluoro-4-morpholin-4-yl-benzonitrile
Conditions | Yield |
---|---|
With N-ethyl-N,N-diisopropylamine In methanol at 50℃; for 18h; | 85% |
With N-ethyl-N,N-diisopropylamine In methanol at 50℃; for 6h; | 68% |
N'-(3-hydroxyphenyl)-N,N-dimethyl-sulfamide
2,4,6-trifluorobenzonitrile
N'-[3-(2-cyano-3,5-difluorophenoxy)phenyl]-N,N-dimethyl-sulfamide
Conditions | Yield |
---|---|
With sodium hydride In tetrahydrofuran at 20℃; for 48h; | 84% |
2,4,6-trifluorobenzonitrile
1-t-Butoxycarbonylpiperazine
Conditions | Yield |
---|---|
With potassium carbonate at 90℃; for 24h; Inert atmosphere; | 84% |
(E)-but-2-enol
2,4,6-trifluorobenzonitrile
Conditions | Yield |
---|---|
Stage #1: (E)-but-2-enol With sodium hydride In tetrahydrofuran; mineral oil for 0.166667h; Cooling with ice; Stage #2: 2,4,6-trifluorobenzonitrile In tetrahydrofuran; mineral oil at 20℃; for 4h; Cooling with ice; | 80% |
Conditions | Yield |
---|---|
With potassium carbonate In dimethyl sulfoxide at 20 - 150℃; for 24h; Inert atmosphere; | 80% |
With potassium tert-butylate In N,N-dimethyl-formamide at 80℃; |
1-(triisopropylsilyl)-1H-indole
2,4,6-trifluorobenzonitrile
Conditions | Yield |
---|---|
With (triphenylphosphine)gold(I) chloride; 1-pivaloyloxy-1,2-benziodoxol-3(1H)-one; silver pivalate; dimethyl sulfoxide In 1,4-dioxane at 110℃; for 16h; Inert atmosphere; regioselective reaction; | 78% |
2,4,6-trifluorobenzonitrile
Conditions | Yield |
---|---|
Stage #1: 9-(6-((9H-carbazol-4-yl)oxy)hexyl)-4-((4-vinylbenzyl)oxy)-9H-carbazole With sodium hydride In tetrahydrofuran for 0.5h; Stage #2: 2,4,6-trifluorobenzonitrile In tetrahydrofuran at 60℃; for 24h; Inert atmosphere; | 78% |
(1,3-dimethylimidazol-2-ylidene)borane
2,4,6-trifluorobenzonitrile
Conditions | Yield |
---|---|
With [4,4’-bis(1,1-dimethylethyl)-2,2’-bipyridine-N1,N1‘]bis [3,5-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl-N]phenyl-C]iridium(III) hexafluorophosphate; sodium acetate; ethyl 2-sulfanylacetate In tetrahydrofuran at 20℃; for 12h; Schlenk technique; Inert atmosphere; Sealed tube; Irradiation; regioselective reaction; | 75% |
Conditions | Yield |
---|---|
Stage #1: TEMPOL With sodium amide In 1,3-dimethyl-2-imidazolidinone at 20℃; for 0.5h; Inert atmosphere; Stage #2: 2,4,6-trifluorobenzonitrile In 1,3-dimethyl-2-imidazolidinone at 0 - 50℃; Inert atmosphere; | 73% |
tert-butyl 3-hydroxyphenylcarbamate
2,4,6-trifluorobenzonitrile
C18H16F2N2O3
Conditions | Yield |
---|---|
With sodium hydride In tetrahydrofuran; mineral oil at 0 - 20℃; | 70% |
With sodium hydride In tetrahydrofuran at 0 - 20℃; for 17h; | 70% |
With sodium hydride In tetrahydrofuran at 0 - 20℃; | 70% |
N-(trifluoromethylsulfonyloxy)pyridinium trifluoromethanesulfonate
2,4,6-trifluorobenzonitrile
Conditions | Yield |
---|---|
With tris(2,2-bipyridine)ruthenium(II) hexafluorophosphate In acetonitrile for 1.5h; Sealed tube; Schlenk technique; Inert atmosphere; Irradiation; | 68% |
t-butoxycarbonylhydrazine
2,4,6-trifluorobenzonitrile
tert-butyl 2-(4-cyano-3,5-difluorophenyl)hydrazinecarboxylate
Conditions | Yield |
---|---|
With N-ethyl-N,N-diisopropylamine In dimethyl sulfoxide at 20℃; for 120.16h; | 61% |
Conditions | Yield |
---|---|
Stage #1: 2,4,6-trifluorobenzonitrile; phenol With potassium carbonate In 1-methyl-pyrrolidin-2-one at 120℃; for 0.166667h; Microwave irradiation; Stage #2: diguanidine carbonate In 1-methyl-pyrrolidin-2-one at 150℃; for 0.25h; Microwave irradiation; | 61% |
2,4,6-trifluorobenzonitrile
A
2-amino-4,6-difluorobenzonitrile
Conditions | Yield |
---|---|
With ammonia In ethanol at 35℃; for 18h; | A 60% B 37% |
With ammonium hydroxide In water; acetonitrile at 20℃; for 72h; | A 47% B n/a |
With ammonia In isopropyl alcohol at 45℃; for 16h; |
dimethylbis(η5-pentamethylcyclopentadienyl)uranium
2,4,6-trifluorobenzonitrile
[(C5(CH3)5)2U(NC(CH3)-2,4,6-F3-C6H2)2]
Conditions | Yield |
---|---|
In toluene under N2; soln. of nitrile (2 equiv.) in toluene added to soln. of U complex in toluene; mixt. stirred at room temp. for 12-15 h; volatiles removed (vac.); dissolved in pentane; filtered through Celite;solvent removed (vac.); | 59% |
The IUPAC name of this chemical is 2,4,6-trifluorobenzonitrile. With the CAS registry number 96606-37-0, it is also named as Benzonitrile, 2,4,6-trifluoro-. The product's categories are Fluorobenzene Series; Aromatic Nitriles; Fluorobenzene; Nitrile; Aromatics Compounds; Aromatics; C6 to C7; Cyanides / Nitriles; Nitrogen Compounds. It is white to light yellow crystal powder which is insoluble in water and stable under normal temperature and pressure. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.51; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 1; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 0; (6)Index of Refraction: 1.464; (7)Molar Refractivity: 31.65 cm3; (8)Molar Volume: 114.6 cm3; (9)Polarizability: 12.55×10-24 cm3; (10)Surface Tension: 33.1 dyne/cm; (11)Enthalpy of Vaporization: 40.3 kJ/mol; (12)Vapour Pressure: 1.78 mmHg at 25°C; (13)Exact Mass: 157.013934; (14)MonoIsotopic Mass: 157.013934; (15)Topological Polar Surface Area: 23.8; (16)Heavy Atom Count: 11; (17)Complexity: 173.
Preparation of 2,4,6-Trifluorobenzonitrile: It can be obtained by 2,4,6-trifluorobenzamide. This reaction needs reagent P2O5 at temperature of 200-250 °C. The reaction time is 1.25 hours. The yield is 55%.
Uses of 2,4,6-Trifluorobenzonitrile: It can produce 2-amino-4,6-difluorobenzonitrileand 4-amino-2,6-difluorobenzonitrile. This reaction needs reagent NH3 and solvent ethanol at temperature of 35 °C. The reaction time is 18 hours. The yield is 60%.
When you are using this chemical, please be cautious about it as the following:
It is not only harmful by inhalation, in contact with skin and if swallowed, but also irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
1. SMILES:N#Cc1c(F)cc(F)cc1F
2. InChI:InChI=1/C7H2F3N/c8-4-1-6(9)5(3-11)7(10)2-4/h1-2H
3. InChIKey:HTKFGTCCOJIUIK-UHFFFAOYAE
4. Std. InChI:InChI=1S/C7H2F3N/c8-4-1-6(9)5(3-11)7(10)2-4/h1-2H
5. Std. InChIKey:HTKFGTCCOJIUIK-UHFFFAOYSA-N
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