2-Pyridinecarboxaldehyde,3-bromo- (405174-97-2)

The 3-Bromo-2-pyridinecarboxaldehyde, with the CAS registry number 405174-97-2, is also known as 3-Bromo-2-formylpyridine. It belongs to the product categories of Pharmacetical; Aldehyde; Organohalides; Pyridine. This chemical's molecular formula is C₆H₄BrNO and formula weight is 186.01. What's more, its IUPAC name is called 3-bromopyridine-2-carbaldehyde.

Physical properties of 3-Bromo-2-pyridinecarboxaldehyde: (1)ACD/LogP: 1.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 8; (6)ACD/BCF (pH 7.4): 8; (7)ACD/KOC (pH 5.5): 156; (8)ACD/KOC (pH 7.4): 156; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.619; (13)Molar Refractivity: 38.787 cm³; (14)Molar Volume: 110.508 cm³; (15)Surface Tension: 52.157 dyne/cm; (16)Density: 1.683 g/cm³; (17)Flash Point: 88.661 °C; (18)Enthalpy of Vaporization: 45.946 kJ/mol; (19)Boiling Point: 222.989 °C at 760 mmHg; (20)Vapour Pressure: 0.099 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=C(N=C1)C=O)Br
(2)InChI: InChI=1S/C6H4BrNO/c7-5-2-1-3-8-6(5)4-9/h1-4H
(3)InChIKey: DCOPXKMVVJNPSW-UHFFFAOYSA-N