1H-Benzimidazole-2-acetonitrile,1-methyl- (2735-62-8)

The (1-Methyl-1H-benzoimidazol-2-yl)acetonitrile with the CAS number 2735-62-8 is also called 1H-Benzimidazole-2-acetonitrile,1-methyl-. The IUPAC name is 2-(1-methylbenzimidazol-2-yl)acetonitrile. It is molecular formula is C₁₀H₉N₃. The product category is Benzimidazole.

The properties of the (1-Methyl-1H-benzoimidazol-2-yl)acetonitrile are: (1)ACD/LogP: 1.46; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.39; (4)ACD/LogD (pH 7.4): 1.46; (5)ACD/BCF (pH 5.5): 6.44; (6)ACD/BCF (pH 7.4): 7.62; (7)ACD/KOC (pH 5.5): 125.83; (8)ACD/KOC (pH 7.4): 148.78; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 41.61Ų; (13)Index of Refraction: 1.624; (14)Molar Refractivity: 52.27 cm³; (15)Molar Volume: 147.8 cm³; (16)Polarizability: 20.72×10^-24cm³; (17)Surface Tension: 45.6 dyne/cm; (18)Enthalpy of Vaporization: 62.86 kJ/mol; (19)Vapour Pressure: 5.45×10^-6 mmHg at 25°C.

Uses: This chemical can react with 1-oxa-2-aza-spiro[2.5]octane to prepare 2-cyclohexylideneamino-2-(1-methyl-1H-benzoimidazol-2-yl)-acetamide. This reaction needs reagent aq. 2 N NaOH and solvent toluene. The reaction time is 5 min. The yield is 70%.

You can still convert the following datas into molecular structure:
(1)SMILES: N#CCc2nc1ccccc1n2C
(2)InChI: InChI=1/C10H9N3/c1-13-9-5-3-2-4-8(9)12-10(13)6-7-11/h2-5H,6H2,1H3
(3)InChIKey: DYWFJPNNNWXOAK-UHFFFAOYAT