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58261-91-9

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Basic Information
CAS No.: 58261-91-9
Name: (5-METHYL-2-PHENYL-1H-IMIDAZOL-4-YL)-ACETONITRILE
Article Data: 2
Molecular Structure:
Molecular Structure of 58261-91-9 ((5-METHYL-2-PHENYL-1H-IMIDAZOL-4-YL)-ACETONITRILE)
Formula: C12H11N3
Molecular Weight: 197.23584
Synonyms: 1H-Imidazole-4-acetonitrile,5-methyl-2-phenyl- (9CI);McN 2378;Mefenidil;(5-methyl-2-phenyl-1H-imidazol-4-yl)acetonitrile;2-(5-methyl-2-phenyl-1H-imidazol-4-yl)acetonitrile;1H-Imidazole-4-acetonitrile, 5-methyl-2-phenyl-;5-Methyl-2-phenyl-1H-imidazole-4-acetonitrile;
Density: 1.168 g/cm3
Boiling Point: 457.8 °C at 760 mmHg
Flash Point: 146.5 °C
PSA: 52.47000
LogP: 2.45118
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    Molecular Formula: C12H11N3 Formula Weight: 197.23584

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Specification

The 1H-Imidazole-5-acetonitrile,4-methyl-2-phenyl-, with the CAS registry number 58261-91-9, has the systematic name of (5-methyl-2-phenyl-1H-imidazol-4-yl)acetonitrile. It is used as cerebral vasodilator agent. And the molecular formula of this chemical is C12H11N3.

The physical properties of 1H-Imidazole-5-acetonitrile,4-methyl-2-phenyl- are as following: (1)ACD/LogP: 1.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.78; (4)ACD/LogD (pH 7.4): 1.54; (5)ACD/BCF (pH 5.5): 1.5; (6)ACD/BCF (pH 7.4): 8.63; (7)ACD/KOC (pH 5.5): 27.77; (8)ACD/KOC (pH 7.4): 159.9; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 41.61 Å2; (13)Index of Refraction: 1.599; (14)Molar Refractivity: 57.65 cm3; (15)Molar Volume: 168.7 cm3; (16)Polarizability: 22.85×10-24cm3; (17)Surface Tension: 53.7 dyne/cm; (18)Density: 1.168 g/cm3; (19)Flash Point: 146.5 °C; (20)Enthalpy of Vaporization: 71.8 kJ/mol; (21)Boiling Point: 457.8 °C at 760 mmHg; (22)Vapour Pressure: 1.44E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: N#CCc2nc(c1ccccc1)nc2C
(2)InChI: InChI=1/C12H11N3/c1-9-11(7-8-13)15-12(14-9)10-5-3-2-4-6-10/h2-6H,7H2,1H3,(H,14,15)
(3)InChIKey: OTRQRKIYHATFKM-UHFFFAOYAV