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5-(Bromomethyl)-3-phenylisoxazole

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Name

5-(Bromomethyl)-3-phenylisoxazole

EINECS N/A
CAS No. 2039-50-1 Density 1.485g/cm3
PSA 26.03000 LogP 3.23650
Solubility N/A Melting Point 82.5-85
Formula C10H8BrNO Boiling Point 348.4°Cat760mmHg
Molecular Weight 238.084 Flash Point 164.5°C
Transport Information N/A Appearance N/A
Safety
Hazard Codes C
Hazard Note Corrosive
Risk Codes 22
Molecular Structure Molecular Structure of 2039-50-1 (5-(Bromomethyl)-3-phenylisoxazole) Hazard Symbols
Synonyms

5-(Bromomethyl)-3-phenylisoxazole;5-(Bromomethyl)-3-phenyl-1,2-oxazole;isoxazole, 5-(bromomethyl)-3-phenyl-;

Article Data 18

5-(Bromomethyl)-3-phenylisoxazole Specification

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

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