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CAS No.: | 56464-70-1 |
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Name: | 2-AMINO-2-(4'-FLUOROPHENYL)ACETONITRILE |
Article Data: | 6 |
Molecular Structure: | |
Formula: | C8H7FN2 |
Molecular Weight: | 150.155 |
Synonyms: | 2-Amino-2-(p-fluorophenyl)acetonitrile;[(Cyano)(4-fluorophenyl)methyl]amine;α-Amino-4-fluorobenzeneacetonitrile;Amino(4-fluorophenyl)acetonitrile; |
Density: | 1.208 g/cm3 |
Melting Point: | 155-157 °C |
Boiling Point: | 237.6 °C at 760 mmHg |
Flash Point: | 97.5 °C |
Hazard Symbols: | T |
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The CAS registry number of Benzeneacetonitrile, a-amino-4-fluoro- is 56464-70-1. The IUPAC name is 2-amino-2-(4-fluorophenyl)acetonitrile. In addition, the molecular formula is C8H7FN2 and the molecular weight is 150.15. What's more, it should be stored in a cool and dry place.
Physical properties about this chemical are: (1)ACD/LogP: 0.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.71; (4)ACD/LogD (pH 7.4): 0.75; (5)ACD/BCF (pH 5.5): 1.97; (6)ACD/BCF (pH 7.4): 2.21; (7)ACD/KOC (pH 5.5): 54.87; (8)ACD/KOC (pH 7.4): 61.28; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 27.03 Å2; (13)Index of Refraction: 1.544; (14)Molar Refractivity: 39.24 cm3; (15)Molar Volume: 124.2 cm3; (16)Polarizability: 15.55 ×10-24cm3; (17)Surface Tension: 47.9 dyne/cm; (18)Density: 1.208 g/cm3; (19)Flash Point: 97.5 °C; (20)Enthalpy of Vaporization: 47.44 kJ/mol; (21)Boiling Point: 237.6 °C at 760 mmHg; (22)Vapour Pressure: 0.0445 mmHg at 25°C.
Uses of Benzeneacetonitrile, a-amino-4-fluoro-: it can react with artesunic acid to get succinic acid 12a-deoxoartemisinyl ester cyano-4'-fluorophenylmethylamide. This reaction will need reagents N,N'-dicyclohexylcarbodiimide and 4-N,N-dimethylaminopyridine and solvent CH2Cl2. The reaction time is 4 hours at reaction temperature of 20 °C. The yield is about 37%.
You can still convert the following datas into molecular structure:
(1)SMILES: Fc1ccc(cc1)C(C#N)N
(2)InChI: InChI=1/C8H7FN2/c9-7-3-1-6(2-4-7)8(11)5-10/h1-4,8H,11H2
(3)InChIKey: HAEXHZOJAUQXNI-UHFFFAOYAQ