Isoxazole, 3-bromo- (111454-71-8)

The 3-Bromoisoxazole, with the CAS registry number 111454-71-8, has the systematic name of 3-bromo-1,2-oxazole. It belongs to the following product categories: Halide; Isoxazole; Organohalides. And the molecular formula of the chemical is C₃H₂BrNO.

The characteristics of 3-Bromoisoxazole are as followings: (1)ACD/LogP: 0.83; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 3; (6)ACD/BCF (pH 7.4): 3; (7)ACD/KOC (pH 5.5): 69; (8)ACD/KOC (pH 7.4): 69; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 26.03 Å²; (13)Index of Refraction: 1.508; (14)Molar Refractivity: 24.334 cm³; (15)Molar Volume: 81.637 cm³; (16)Polarizability: 9.647×10^-24cm³; (17)Surface Tension: 40.464 dyne/cm; (18)Density: 1.812 g/cm³; (19)Flash Point: 64.279 °C; (20)Enthalpy of Vaporization: 40.175 kJ/mol; (21)Boiling Point: 182.673 °C at 760 mmHg; (22)Vapour Pressure: 1.092 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Brc1ccon1
(2)InChI: InChI=1/C3H2BrNO/c4-3-1-2-6-5-3/h1-2H
(3)InChIKey: GQMPHUXGZCDVGQ-UHFFFAOYAX