Benzeneacetonitrile,4-cyano- (876-31-3)

The 4-Cyanophenylacetonitrile with the cas number 876-31-3 is also called benzeneacetonitrile, 4-cyano-. Both the systematic name and IUPAC name are 4-(cyanomethyl)benzonitrile. Its molecular formula is C₉H₆N₂. This chemical belongs to the following product categories: (1)Aromatic Nitriles; (2)C8 to C9; (3)Cyanides/Nitriles; (4)Nitrogen Compounds.

The properties of the chemical are: (1)ACD/LogP: 0.89; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.89; (4)ACD/LogD (pH 7.4): 0.89; (5)ACD/BCF (pH 5.5): 2.77; (6)ACD/BCF (pH 7.4): 2.77; (7)ACD/KOC (pH 5.5): 72.24; (8)ACD/KOC (pH 7.4): 72.24; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 47.58 Å²; (13)Index of Refraction: 1.553; (14)Molar Refractivity: 40.51 cm³; (15)Molar Volume: 126.6 cm³; (16)Polarizability: 16.06×10^-24cm³; (17)Surface Tension: 52.4 dyne/cm; (18)Enthalpy of Vaporization: 55.51 kJ/mol; (19)Vapour Pressure: 0.000479 mmHg at 25°C.

Uses: This chemical can prepare (4-cyano-phenyl)-acetic acid. This reaction needs reagent fuming hydrochloric acid.

You can still convert the following datas into molecular structure:
(1)SMILES: N#CCc1ccc(C#N)cc1
(2)InChI: InChI=1/C9H6N2/c10-6-5-8-1-3-9(7-11)4-2-8/h1-4H,5H2
(3)InChIKey: QILKKAFYAFEWGU-UHFFFAOYAG