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122957-50-0

Basic Information
CAS No.: 122957-50-0
Name: 4-(2-Methyl-1H-imidazol-1-yl)benzonitrile
Article Data: 3
Molecular Structure:
Molecular Structure of 122957-50-0 (4-(2-Methyl-1H-imidazol-1-yl)benzonitrile)
Formula: C11H9N3
Molecular Weight: 183.213
Synonyms: 4-(2-Methyl-1H-imidazol-1-yl)benzonitrile;
Density: 1.117 g/cm3
Melting Point: 138 °C
Boiling Point: 381.509 °C at 760 mmHg
Flash Point: 184.53 °C
Risk Codes:  Harmful:;
">  Harmful:;
PSA: 41.61000
LogP: 2.05238
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Specification

The Benzonitrile, 4-(2-methyl-1H-imidazol-1-yl)-, with the CAS registry number of 122957-50-0, is also known as 1-(4-Cyanophenyl)-2-methylimidazole. This chemical's molecular formula is C11H9N3 and molecular weight is 183.20926. What's more, its systematic name is called 4-(2-Methyl-1H-imidazol-1-yl)benzonitrile.

Physical properties about Benzonitrile, 4-(2-methyl-1H-imidazol-1-yl)- are: (1)ACD/LogP: 2.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 4; (6)ACD/BCF (pH 7.4): 11; (7)ACD/KOC (pH 5.5): 73; (8)ACD/KOC (pH 7.4): 189; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 41.61 Å2; (13)Index of Refraction: 1.61; (14)Molar Refractivity: 56.879 cm3; (15)Molar Volume: 164.031 cm3; (16)Surface Tension: 44.22 dyne/cm; (17)Density: 1.117 g/cm3; (18)Flash Point: 184.53 °C; (19)Enthalpy of Vaporization: 62.98 kJ/mol; (20)Boiling Point: 381.509 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Cc2nccn2c1ccc(C#N)cc1
(2) InChI: InChI=1/C11H9N3/c1-9-13-6-7-14(9)11-4-2-10(8-12)3-5-11/h2-7H,1H3
(3) InChIKey: FAMJRKMLLLJOGZ-UHFFFAOYAF