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| CAS No.: | 2039-50-1 | ||||
|---|---|---|---|---|---|
| Name: | 5-(Bromomethyl)-3-phenylisoxazole | ||||
| Article Data: | 18 | ||||
| Molecular Structure: | |||||
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| Formula: | C10H8BrNO | ||||
| Molecular Weight: | 238.084 | ||||
| Synonyms: | 5-(Bromomethyl)-3-phenylisoxazole;5-(Bromomethyl)-3-phenyl-1,2-oxazole;isoxazole, 5-(bromomethyl)-3-phenyl-; | ||||
| Density: | 1.485g/cm3 | ||||
| Melting Point: | 82.5-85 | ||||
| Boiling Point: | 348.4°Cat760mmHg | ||||
| Flash Point: | 164.5°C | ||||
| Hazard Symbols: |
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| Risk Codes: | 22 | ||||
| Safety: |
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| PSA: | 26.03000 | ||||
| LogP: | 3.23650 | ||||
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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