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3164-13-4

Basic Information
CAS No.: 3164-13-4
Name: 2-(4-BROMO-PHENYL)-BENZOOXAZOLE
Article Data: 126
Molecular Structure:
Molecular Structure of 3164-13-4 (2-(4-BROMO-PHENYL)-BENZOOXAZOLE)
Formula: C13H8BrNO
Molecular Weight: 274.117
Synonyms: Benzoxazole,2-(p-bromophenyl)- (6CI,7CI,8CI);2-(4-Bromophenyl)-1,3-benzoxazole;2-(4-Bromophenyl)benzoxazole;2-(p-Bromophenyl)benzoxazole;
Density: 1.514 g/cm3
Melting Point: 158-159℃
Boiling Point: 339.1 °C at 760 mmHg
Flash Point: 158.9 °C
PSA: 26.03000
LogP: 4.25730
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  • 2-(4-Bromophenyl)benzoxazole

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    2-(4-Bromophenyl)benzoxazole

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  • 2-(4-BROMOPHENYL)BENZO[D]OXAZOLE

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Specification

The Benzoxazole,2-(4-bromophenyl)-, with the CAS registry number 3164-13-4, is also known as 2-(4-Bromo-phenyl)-benzooxazole. This chemical's molecular formula is C13H8BrNO and molecular weight is 274.11272. What's more, its systematic name is called 2-(4-Bromophenyl)-1,3-benzoxazole.

Physical properties about Benzoxazole,2-(4-bromophenyl)- are: (1)ACD/LogP: 4.95; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.95; (4)ACD/LogD (pH 7.4): 4.95; (5)ACD/BCF (pH 5.5): 3417.7; (6)ACD/BCF (pH 7.4): 3417.7; (7)ACD/KOC (pH 5.5): 11777.16; (8)ACD/KOC (pH 7.4): 11777.17; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 26.03 Å2; (13)Index of Refraction: 1.659; (14)Molar Refractivity: 66.76 cm3; (15)Molar Volume: 181 cm3; (16)Polarizability: 26.46×10-24 cm3; (17)Surface Tension: 50.7 dyne/cm; (18)Density: 1.514 g/cm3; (19)Flash Point: 158.9 °C; (20)Enthalpy of Vaporization: 55.94 kJ/mol; (21)Boiling Point: 339.1 °C at 760 mmHg; (22)Vapour Pressure: 0.000185 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Brc1ccc(cc1)c2nc3ccccc3o2
(2) InChI: InChI=1/C13H8BrNO/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H
(3) InChIKey: RBVHJNZMSBQFDK-UHFFFAOYAJ