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Basic Information
CAS No.: 573768-09-9
Name: Benzonitrile, 4-chloro-3,5-bis(trifluoromethyl)-
Molecular Structure:
Molecular Structure of 573768-09-9 (Benzonitrile, 4-chloro-3,5-bis(trifluoromethyl)-)
Formula: C8H7ClN2
Molecular Weight: 166.61
Synonyms: 4-Amino-2-chloro-3-methylbenzonitrile;4-Amino-3-methyl-2-chlorobenzonitrile;3-Chloro-4-cyano-2-methylphenylamine;2-Chloro-3-methyl-4-aminobenzonitrile;
Density: 1.274 g/cm3
Boiling Point: 353.959 °C at 760 mmHg
Flash Point: 167.869 °C
PSA: 49.81000
LogP: 2.68348
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Specification

The Benzonitrile,4-amino-2-chloro-3-methyl-, with the CAS registry number 573768-09-9, is also known as 2-Chloro-3-methyl-4-aminobenzonitrile. This chemical's molecular formula is C8H7ClN2 and molecular weight is 166.61. What's more, its systematic name is 4-Amino-2-chloro-3-methylbenzonitrile.

Physical properties of Benzonitrile,4-amino-2-chloro-3-methyl- are: (1)ACD/LogP: 2.377; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.38; (4)ACD/LogD (pH 7.4): 2.38; (5)ACD/BCF (pH 5.5): 37.70; (6)ACD/BCF (pH 7.4): 37.70; (7)ACD/KOC (pH 5.5): 467.65; (8)ACD/KOC (pH 7.4): 467.66; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 49.81 Å2; (13)Index of Refraction: 1.594; (14)Molar Refractivity: 44.388 cm3; (15)Molar Volume: 130.776 cm3; (16)Polarizability: 17.597×10-24cm3; (17)Surface Tension: 55.15 dyne/cm; (18)Density: 1.274 g/cm3; (19)Flash Point: 167.869 °C; (20)Enthalpy of Vaporization: 59.894 kJ/mol; (21)Boiling Point: 353.959 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1ccc(N)c(C)c1Cl
(2)Std. InChI: InChI=1S/C8H7ClN2/c1-5-7(11)3-2-6(4-10)8(5)9/h2-3H,11H2,1H3
(3)Std. InChIKey: RNTRNRRXHOGTLD-UHFFFAOYSA-N