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| CAS No.: | 3164-13-4 |
|---|---|
| Name: | Benzoxazole,2-(4-bromophenyl)- |
| Article Data: | 126 |
| Cas Database | |
| Molecular Structure: | |
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| 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; |
| EINECS: | N/A |
| Density: | 1.514 g/cm3 |
| Melting Point: | 158-159℃ |
| Boiling Point: | 339.1 °C at 760 mmHg |
| Flash Point: | 158.9 °C |
| Solubility: | N/A |
| Appearance: | N/A |
| Hazard Symbols: | N/A |
| Risk Codes: | N/A |
| Safety: | |
| Transport Information: | N/A |
| PSA: | 26.03000 |
| LogP: | 4.25730 |
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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
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