Isoxazole,5-(bromomethyl)-3-phenyl- (2039-50-1)

The 5-(Bromomethyl)-3-phenylisoxazole, with the cas registry number 2039-50-1, is also called 5-(Bromomethyl)-3-phenyl-1,2-oxazole. It is a kind of corrosive chemical, and its molecular formula is C₁₀H₈BrNO.

The characteristics of this chemical are as followings: (1)ACD/LogP: 2.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.38; (4)ACD/LogD (pH 7.4): 2.38; (5)ACD/BCF (pH 5.5): 38.1; (6)ACD/BCF (pH 7.4): 38.1; (7)ACD/KOC (pH 5.5): 471.25; (8)ACD/KOC (pH 7.4): 471.25; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.03 Å²; (13)Index of Refraction: 1.587; (14)Molar Refractivity: 53.88 cm³; (15)Molar Volume: 160.2 cm³; (16)Polarizability: 21.36×10^-24cm³; (17)Surface Tension: 46.1 dyne/cm; (18)Density: 1.485 g/cm³; (19)Flash Point: 164.5 °C; (20)Enthalpy of Vaporization: 56.94 kJ/mol; (21)Boiling Point: 348.4 °C at 760 mmHg; (22)Vapour Pressure: 0.000102 mmHg at 25°C.
 
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: BrCc2onc(c1ccccc1)c2
(2)InChI: InChI=1/C10H8BrNO/c11-7-9-6-10(12-13-9)8-4-2-1-3-5-8/h1-6H,7H2
(3)InChIKey: ANRMBFFXQKJEIS-UHFFFAOYAY