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Basic Information
CAS No.: 76632-20-7
Name: ISOXAZOLE, 3-(BROMOMETHYL)-
Molecular Structure:
Molecular Structure of 76632-20-7 (ISOXAZOLE, 3-(BROMOMETHYL)-)
Formula: C4H4BrNO
Molecular Weight: 161.986
Synonyms: 3-(Bromomethyl)isoxazole;3-(Bromomethyl)-1,2-oxazole;
Density: 1.706 g/cm3
Boiling Point: 214.198 °C at 760 mmHg
Flash Point: 83.344 °C
PSA: 26.03000
LogP: 1.56950
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Specification

The CAS registry number of Isoxazole,3-(bromomethyl)- is 76632-20-7. The systematic name is 3-(bromomethyl)-1,2-oxazole. In addition, the molecular formula is C4H4BrNO and the molecular weight is 161.98. It belongs to the class of Oxazole and it should be stored in a cool and dry place.

Physical properties about Isoxazole,3-(bromomethyl)- are: (1)ACD/LogP: 1.36 ; (2)ACD/LogD (pH 5.5): 1; (3)ACD/LogD (pH 7.4): 1; (4)ACD/BCF (pH 5.5): 2; (5)ACD/BCF (pH 7.4): 2; (6)ACD/KOC (pH 5.5): 63; (7)ACD/KOC (pH 7.4): 63; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 26.03 Å2; (11)Index of Refraction: 1.529; (12)Molar Refractivity: 29.292 cm3; (13)Molar Volume: 94.944 cm3; (14)Polarizability: 11.612 ×10-24cm3; (15)Surface Tension: 43.872 dyne/cm; (16)Density: 1.706 g/cm3; (17)Flash Point: 83.344 °C; (18)Enthalpy of Vaporization: 43.216 kJ/mol; (19)Boiling Point: 214.198 °C at 760 mmHg; (20)Vapour Pressure: 0.23 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: BrCc1nocc1
(2)InChI: InChI=1/C4H4BrNO/c5-3-4-1-2-7-6-4/h1-2H,3H2
(3)InChIKey: OHUCPYWPUWLNQI-UHFFFAOYAI