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131567-05-0
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Basic Information
CAS No.: 131567-05-0
Name: 3-Bromostyrene oxide
Molecular Structure:
Molecular Structure of 131567-05-0 (3-Bromostyrene oxide)
Formula: C8H7BrO
Molecular Weight: 199.047
Synonyms: Benzene,1-bromo-3-(epoxyethyl)- (8CI);(3-Bromophenyl)oxirane;m-Bromostyrene oxide;
Density: 1.596g/cm3
Boiling Point: 249.4 °C at 760 mmHg
Flash Point: 98.8 °C
PSA: 12.53000
LogP: 2.52040
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Specification

The Oxirane,2-(3-bromophenyl)-, with CAS registry number 131567-05-0, has the systematic name of 2-(3-bromophenyl)oxirane. Besides this, it is also called 3-Bromostyrene oxide. And the chemical formula of this chemical is C8H7BrO.

Physical properties of Oxirane,2-(3-bromophenyl)-: (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): 38.03; (6)ACD/BCF (pH 7.4): 38.03; (7)ACD/KOC (pH 5.5): 470.6; (8)ACD/KOC (pH 7.4): 470.6; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 12.53 Å2; (13)Index of Refraction: 1.605; (14)Molar Refractivity: 42.96 cm3; (15)Molar Volume: 124.6 cm3; (16)Polarizability: 17.03×10-24cm3; (17)Surface Tension: 48.2 dyne/cm; (18)Density: 1.596 g/cm3; (19)Flash Point: 98.8 °C; (20)Enthalpy of Vaporization: 46.69 kJ/mol; (21)Boiling Point: 249.4 °C at 760 mmHg; (22)Vapour Pressure: 0.0363 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc1cccc(c1)C2OC2
(2)InChI: InChI=1/C8H7BrO/c9-7-3-1-2-6(4-7)8-5-10-8/h1-4,8H,5H2
(3)InChIKey: YUPLJNGZNHMXGM-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C8H7BrO/c9-7-3-1-2-6(4-7)8-5-10-8/h1-4,8H,5H2
(5)Std. InChIKey: YUPLJNGZNHMXGM-UHFFFAOYSA-N