Benzenepropanenitrile,3-cyano-b-oxo- (21667-63-0)

The 3-Cyanobenzoylacetonitrile with cas registry number of 21667-63-0, is also called Benzonitrile,m-(cyanoacetyl)- (8CI) ; 3-(2-cyanoacetyl)benzonirile .

Physical properties of 3-Cyanobenzoylacetonitrile : (1)ACD/LogP: 0.46; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 41; (8)ACD/KOC (pH 7.4): 9; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 64.65 Å²; (13)Index of Refraction: 1.559; (14)Molar Refractivity: 45.266 cm³; (15)Molar Volume: 140.212 cm³; (16)Polarizability: 17.945×10^-24cm³; (17)Surface Tension: 57.435 dyne/cm; (18)Enthalpy of Vaporization: 62.768 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure: (1)SMILES:N#Cc1cc(ccc1)C(=O)CC#N; (2)InChI:InChI=1/C10H6N2O/c11-5-4-10(13)9-3-1-2-8(6-9)7-12/h1-3,6H,4H2; (3)InChIKey:CWULKMSXLFIFKW-UHFFFAOYAW; (4)Std. InChI:InChI=1S/C10H6N2O/c11-5-4-10(13)9-3-1-2-8(6-9)7-12/h1-3,6H,4H2; (5)Std. InChIKey:CWULKMSXLFIFKW-UHFFFAOYSA-N.