4-Bromo-2-cyanopyridine 1-oxide (62150-44-1)

The 4-Bromo-2-cyanopyridine 1-oxide, with the CAS registry number 62150-44-1, has the systematic name of 4-bromo-1-oxido-pyridin-1-ium-2-carbonitrile. It belongs to the product category of Pyridine. And the molecular formula of the chemical is C₆H₃BrN₂O.

The characteristics of 4-Bromo-2-cyanopyridine 1-oxide are as followings: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 6.642; (5)ACD/KOC (pH 7.4): 6.642; (6)#H bond acceptors: 3; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 0; (9)Polar Surface Area: 49.25 Å²; (10)Index of Refraction: 1.63; (11)Molar Refractivity: 41.923 cm³; (12)Molar Volume: 117.86 cm³; (13)Polarizability: 16.62×10^-24cm³; (14)Surface Tension: 55.504 dyne/cm; (15)Density: 1.688 g/cm³; (16)Flash Point: 197.599 °C; (17)Enthalpy of Vaporization: 65.437 kJ/mol; (18)Boiling Point: 403.118 °C at 760 mmHg; (19)Vapour Pressure: 0 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: c1c[n+](c(cc1Br)C#N)[O-]
(2)InChI: InChI=1/C6H3BrN2O/c7-5-1-2-9(10)6(3-5)4-8/h1-3H
(3)InChIKey: CLCFCWRGARDMIV-UHFFFAOYAB