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| CAS No.: | 654-70-6 |
|---|---|
| Name: | 4-Amino-2-(trifluoromethyl)benzonitrile |
| Molecular Structure: | |
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|
|
| Formula: | C8H5F3N2 |
| Molecular Weight: | 186.136 |
| Synonyms: | o-Tolunitrile,4-amino-a,a,a-trifluoro- (7CI,8CI);2-Trifluoromethyl-4-aminobenzonitrile;4-Amino-a,a,a-trifluoro-o-tolunitrile;4-Cyano-3-(trifluoromethyl)aniline;5-Amino-2-cyanobenzotrifluoride;4-amino-2-trifluoromethylbenzonitrile; |
| EINECS: | -0 |
| Density: | 1.37 g/cm3 |
| Melting Point: | 136-145 °C |
| Boiling Point: | 294.5 °C at 760 mmHg |
| Flash Point: | 131.9 °C |
| Appearance: | white powder |
| Hazard Symbols: |
 Xn,  T
|
| Risk Codes: | 20/21/22-36/37/38-43 |
| Safety: | 26-36/37/39-45 |
| PSA: | 49.81000 |
| LogP: | 2.74048 |
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- 876322-73-5
4-amino-2-(trifluoromethyl)benzaldehyde
- 654-70-6
4-amino-2-trifluoromethylbenzonitrile
| Conditions | Yield |
|---|---|
| With ammonium bisulphate; acetic acid In toluene for 16h; Solvent; Reflux; | 98.9% |
- 654-70-6
4-amino-2-trifluoromethylbenzonitrile
| Conditions | Yield |
|---|---|
| With thionyl chloride In toluene at 60℃; for 5h; Temperature; Solvent; | 92% |
| Conditions | Yield |
|---|---|
| With C12H10N(1-)*CH3O3S(1-)*Pd(2+)*C39H32OP2 In tetrahydrofuran; water at 65℃; for 16h; Micellar solution; | 91% |
- 544-92-3
copper(I) cyanide
- 393-36-2
4-bromo-3-(trifluoromethyl)aniline
- 654-70-6
4-amino-2-trifluoromethylbenzonitrile
| Conditions | Yield |
|---|---|
| In N,N-dimethyl-formamide for 2h; Heating; | 76% |
| In N,N-dimethyl-formamide |
| Conditions | Yield |
|---|---|
| CuCN In dichloromethane; N,N-dimethyl-formamide | 76% |
| Conditions | Yield |
|---|---|
| With 1,4-diaza-bicyclo[2.2.2]octane; copper(I) oxide; phenylsilane; ammonia at 180℃; under 2280.15 Torr; for 20h; Sealed tube; chemoselective reaction; | 76% |
| With ammonia; hydrogen; copper diacetate In N,N-dimethyl-formamide at 160℃; for 10h; Sealed tube; | 74 %Chromat. |
| Conditions | Yield |
|---|---|
| In N,N-dimethyl-formamide at 145℃; Inert atmosphere; | 65% |
| Conditions | Yield |
|---|---|
| With ammonia at 130℃; |
- 97760-99-1
C10H7F3N2O
- 654-70-6
4-amino-2-trifluoromethylbenzonitrile
| Conditions | Yield |
|---|---|
| With hydrogenchloride In ethanol |
- 41513-05-7
N-(4-bromo-3-trifluoromethylphenyl)acetamide
- 654-70-6
4-amino-2-trifluoromethylbenzonitrile
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: Pd(dba)2 / dimethylformamide 2: aq. HCl / ethanol View Scheme |
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Specification
The 4-Amino-2-(trifiuoromethyl) benz-imidazole, with its CAS registry number 654-70-6, has the IUPAC name of 4-amino-2-(trifluoromethyl)benzonitrile. For being a kind of white powder, it is usually applied as the pharmaceutic intermediate, such as for the Bicalutamide. When store it, you should keep it in a dry, cool and well-ventilated place, away from the oxidizing materials.
The characteristics of this chemical are as follows: (1)ACD/LogP: 2.93; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.93; (4)ACD/LogD (pH 7.4): 2.93; (5)ACD/BCF (pH 5.5): 98.69; (6)ACD/BCF (pH 7.4): 98.69; (7)ACD/KOC (pH 5.5): 931.34; (8)ACD/KOC (pH 7.4): 931.35; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 27.03; (13)Index of Refraction: 1.499; (14)Molar Refractivity: 39.92 cm3; (15)Molar Volume: 135.7 cm3; (16)Polarizability: 15.82×10-24 cm3; (17)Surface Tension: 40.7 dyne/cm; (18)Density: 1.37 g/cm3; (19)Flash Point: 131.9 °C; (20)Enthalpy of Vaporization: 53.41 kJ/mol; (21)Boiling Point: 294.5 °C at 760 mmHg; (22)Vapour Pressure: 0.00162 mmHg at 25°C; (23)Exact Mass: 186.040483; (24)MonoIsotopic Mass: 186.040483; (25)Topological Polar Surface Area: 49.8; (26)Heavy Atom Count: 13; (27)Complexity: 227.
Production method of this chemical: 4-bromo-3-trifluoromethyl-aniline could react with hydrogen cyanide; copper(1+) salt to produce 4-Amino-2-(trifiuoromethyl) benz-imidazole. This reaction could happen in the presence of the solvent of dimethylformamide, and it needs 2 hours to react in the condition of heating.
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Use of this chemical: 4-Amino-2-(trifiuoromethyl) benz-imidazole, 4-amino-benzenethiol could react with 3-bromomethyl-3-methyl-tetrahydro-pyrrolo[2,1-c][1,4]oxazine-1,4-dione to produce N1-[4-cyano-3-(trifluoromethyl)phenyl]-(2S)-3-[(4-aminophenyl)sulfanyl]-2-hydroxy-2-methylpropanamide. This reaction could happen with the yield of 71%.
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When you are dealing with this chemical, you should be very cautious. For one thing, it is harmful which may cause damage to health, and it will be dangerous if by inhalation, in contact with skin and if swallowed. Besides, it irritating to eyes, respiratory system and skin and may cause sensitisation by skin contact. For another thing, it is toxic which may at low levels cause damage to health.
Therefore, you should wear suitable protective clothing, gloves and eye/face protection. If in case of contact with eyes, rinse immediately with plenty of water and seek medical advice and if in case of accident or if you feel unwell seek medical advice immediately (show the label where possible).
In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C1=CC(=C(C=C1N)C(F)(F)F)C#N
(2)InChI: InChI=1S/C8H5F3N2/c9-8(10,11)7-3-6(13)2-1-5(7)4-12/h1-3H,13H2
(3)InChIKey: PMDYLCUKSLBUHO-UHFFFAOYSA-N