2-Pyridineacetonitrile,6-methoxy- (1000512-48-0)

The 2-(6-Methoxypyridin-2-yl)acetonitrile, with the CAS registry number 1000512-48-0, has the systematic name of 2-(6-methoxy-2-pyridyl)acetonitrile. And the molecular formula of the chemical is C₈H₈N₂O.

The characteristics of this chemical are as followings: (1)ACD/LogP: 0.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.55; (4)ACD/LogD (pH 7.4): 0.55; (5)ACD/BCF (pH 5.5): 1.55; (6)ACD/BCF (pH 7.4): 1.55; (7)ACD/KOC (pH 5.5): 47.7; (8)ACD/KOC (pH 7.4): 47.7; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 45.91 Å²; (13)Index of Refraction: 1.521; (14)Molar Refractivity: 40.48 cm³; (15)Molar Volume: 132.8 cm³; (16)Polarizability: 16.04×10^-24cm³; (17)Surface Tension: 44.4 dyne/cm; (18)Density: 1.115 g/cm³; (19)Flash Point: 108.2 °C; (20)Enthalpy of Vaporization: 49.27 kJ/mol; (21)Boiling Point: 255.2 °C at 760 mmHg; (22)Vapour Pressure: 0.0165 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: COc1cccc(n1)CC#N
(2)InChI: InChI=1/C8H8N2O/c1-11-8-4-2-3-7(10-8)5-6-9/h2-4H,5H2,1H3
(3)InChIKey: XNYIRHWBNGDYPU-UHFFFAOYAX