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| CAS No.: | 10557-74-1 |
|---|---|
| Name: | 3-BROMO-5-PHENYL-ISOXAZOLE |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C9H6BrNO |
| Molecular Weight: | 224.057 |
| Synonyms: | 3-Bromo-5-phenylisoxazole;NSC 295878;3-Bromo-5-phenyl-1,2-oxazole; |
| Density: | 1.524 g/cm3 |
| Melting Point: | 72-73℃ |
| Boiling Point: | 320.7 °C at 760 mmHg |
| Flash Point: | 147.7°C |
| PSA: | 26.03000 |
| LogP: | 3.10410 |
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Specification
The Isoxazole,3-bromo-5-phenyl-, with the CAS registry number 10557-74-1, is also known as 3-Bromo-5-phenylisoxazole. This chemical's molecular formula is C9H6BrNO and molecular weight is 224.05. What's more, its IUPAC name is 3-bromo-5-phenyl-1,2-oxazole.
Physical properties of Isoxazole,3-bromo-5-phenyl- are: (1)ACD/LogP: 3.11; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 26.03 Å2; (7)Index of Refraction: 1.58; (8)Molar Refractivity: 48.92 cm3; (9)Molar Volume: 146.9 cm3; (10)Polarizability: 19.39×10-24cm3; (11)Surface Tension: 44.4 dyne/cm; (12)Density: 1.524 g/cm3; (13)Flash Point: 147.7 °C; (14)Enthalpy of Vaporization: 54 kJ/mol; (15)Boiling Point: 320.7 °C at 760 mmHg; (16)Vapour Pressure: 0.000587 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C(C=C1)C2=CC(=NO2)Br
(2)InChI: InChI=1S/C9H6BrNO/c10-9-6-8(12-11-9)7-4-2-1-3-5-7/h1-6H
(3)InChIKey: SMWZGZIZOHNWBH-UHFFFAOYSA-N