1H-Imidazole-5-acetonitrile,4-methyl-2-phenyl- supplier

Name
(5-METHYL-2-PHENYL-1H-IMIDAZOL-4-YL)-ACETONITRILE
EINECS
CAS No. 58261-91-9
Article Data2
CAS DataBase
Density 1.168 g/cm³
Solubility
Melting Point
Formula C₁₂H₁₁N₃
Boiling Point 457.8 °C at 760 mmHg
Molecular Weight 197.23584
Flash Point 146.5 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
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;
PSA 52.47000
LogP 2.45118

1H-Imidazole-5-acetonitrile,4-methyl-2-phenyl- 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

Product Name

(5-METHYL-2-PHENYL-1H-IMIDAZOL-4-YL)-ACETONITRILE

1H-Imidazole-5-acetonitrile,4-methyl-2-phenyl- Specification

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