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CAS No.: | 194853-86-6 |
---|---|
Name: | 4-Fluoro-2-trifluoromethylbenzonitrile |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C8H3F4N |
Molecular Weight: | 189.112 |
Synonyms: | 2-Trifluoromethyl-4-fluorobenzonitrile;4-Fluoro-2-(trifluoromethyl)benzonitrile; |
EINECS: | -0 |
Density: | 1.37 g/cm3 |
Melting Point: | 43-45 °C |
Boiling Point: | 204.1 °C at 760 mmHg |
Flash Point: | 98.4 °C |
Solubility: | Insoluble in water. Solubility in methanol is almost transparent. |
Appearance: | white or off white crystalline |
Hazard Symbols: | Xi,T,Xn |
Risk Codes: | 20/21/22-36/37/38 |
Safety: | 26-36/37/39-45 |
PSA: | 23.79000 |
LogP: | 2.71618 |
4-fluorobenzonitrile
trifluoroacetic acid
A
4-Fluoro-3-(trifluoromethyl)benzonitrile
B
4-fluoro-2-(trifluoromethyl)benzonitrile
Conditions | Yield |
---|---|
With dipotassium peroxodisulfate; sulfuric acid; sodium carbonate; silver carbonate In dichloromethane at 120℃; for 10h; Schlenk technique; Sealed tube; |
[(4-chlorophenyl)thio]pentafluorobenzene
B
4-fluoro-2-(trifluoromethyl)benzonitrile
Conditions | Yield |
---|---|
With bis[1,2-bis(diphenylphosphino)benzene]hydriderhodium(I) In chlorobenzene for 3h; Inert atmosphere; Reflux; | A n/a B 96% |
5,5-dimethyl-imidazolidine-2,4-dione
4-fluoro-2-(trifluoromethyl)benzonitrile
4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
Conditions | Yield |
---|---|
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
Conditions | Yield |
---|---|
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
4-fluoro-2-(trifluoromethyl)benzonitrile
Conditions | Yield |
---|---|
With potassium carbonate In acetonitrile at 55℃; for 12h; | 99% |
With potassium carbonate In acetonitrile at 55℃; for 12h; | 99% |
vanillin
4-fluoro-2-(trifluoromethyl)benzonitrile
4-(4-formyl-2-methoxyphenoxy)-2-trifluoromethylbenzonitrile
Conditions | Yield |
---|---|
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
4-fluoro-3-iodo-2-(trifluoromethyl)benzonitrile
Conditions | Yield |
---|---|
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
4-fluoro-2-(trifluoromethyl)benzonitrile
Conditions | Yield |
---|---|
With potassium carbonate In dimethyl sulfoxide at 140℃; for 12h; | 92% |
With potassium carbonate In dimethyl sulfoxide at 140℃; for 12h; Inert atmosphere; | 90% |
Conditions | Yield |
---|---|
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
4-fluoro-2-(trifluoromethyl)benzonitrile
4-(4-cyano-3-trifluoromethyl-phenylamino)-cyclohexanol
Conditions | Yield |
---|---|
With potassium carbonate In water; acetonitrile at 80℃; for 72h; | 80% |
With potassium carbonate In acetonitrile at 90℃; | 33% |
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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