Benzonitrile,2-chloro-4-methoxy- (127666-99-3)

The 2-Chloro-4-methoxybenzonitrile, with CAS registry number 127666-99-3, belongs to the following product category: Phenyls & Phenyl-Het. It has the systematic name of 2-chloro-4-methoxybenzonitrile. Besides this, it is also called Benzonitrile, 2-chloro-4-methoxy-. And the chemical formula of this chemical is C₈H₆ClNO.

Physical properties of 2-Chloro-4-methoxybenzonitrile: (1)ACD/LogP: 2.66; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.66; (4)ACD/LogD (pH 7.4): 2.66; (5)ACD/BCF (pH 5.5): 62.24; (6)ACD/BCF (pH 7.4): 62.24; (7)ACD/KOC (pH 5.5): 669.62; (8)ACD/KOC (pH 7.4): 669.62; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 33.02 Å²; (13)Index of Refraction: 1.548; (14)Molar Refractivity: 42.51 cm³; (15)Molar Volume: 133.7 cm³; (16)Polarizability: 16.85×10^-24cm³; (17)Surface Tension: 46.2 dyne/cm; (18)Enthalpy of Vaporization: 53.64 kJ/mol; (19)Vapour Pressure: 0.00142 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1ccc(cc1Cl)OC
(2)InChI: InChI=1/C8H6ClNO/c1-11-7-3-2-6(5-10)8(9)4-7/h2-4H,1H3
(3)InChIKey: YLKLNODUMSCTIV-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C8H6ClNO/c1-11-7-3-2-6(5-10)8(9)4-7/h2-4H,1H3
(5)Std. InChIKey: YLKLNODUMSCTIV-UHFFFAOYSA-N