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6455-40-9

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Basic Information
CAS No.: 6455-40-9
Name: 4-(BROMOMETHYL)ISOXAZOLE
Article Data: 2
Molecular Structure:
Molecular Structure of 6455-40-9 (4-(BROMOMETHYL)ISOXAZOLE)
Formula: C4H4BrNO
Molecular Weight: 161.986
Synonyms: 4-(Bromomethyl)isoxazole;
Density: 1.706 g/cm3
Boiling Point: 214.2 °C at 760 mmHg
Flash Point: 83.3 °C
Hazard Symbols: Xn
Risk Codes: 22-36/37/38
Safety: 26
PSA: 26.03000
LogP: 1.56950
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Specification

The Isoxazole,4-(bromomethyl)-, with the CAS registry number 6455-40-9, is also known as 4-(Bromomethyl)isoxazole. It belongs to the product category of Oxazole. This chemical's molecular formula is C4H4BrNO and molecular weight is 161.9847. Its systematic name is called 4-(bromomethyl)-1,2-oxazole.

Physical properties of Isoxazole,4-(bromomethyl)-: (1)ACD/LogP: 0.78; (2)ACD/LogD (pH 5.5): 0.78; (3)ACD/LogD (pH 7.4): 0.78; (4)ACD/BCF (pH 5.5): 2.31; (5)ACD/BCF (pH 7.4): 2.31; (6)ACD/KOC (pH 5.5): 63.35; (7)ACD/KOC (pH 7.4): 63.35; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 1; (10)Index of Refraction: 1.529; (11)Molar Refractivity: 29.29 cm3; (12)Molar Volume: 94.9 cm3; (13)Surface Tension: 43.8 dyne/cm; (14)Density: 1.706 g/cm3; (15)Flash Point: 83.3 °C; (16)Enthalpy of Vaporization: 43.22 kJ/mol; (17)Boiling Point: 214.2 °C at 760 mmHg; (18)Vapour Pressure: 0.23 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: BrCc1conc1
(2)InChI: InChI=1/C4H4BrNO/c5-1-4-2-6-7-3-4/h2-3H,1H2
(3)InChIKey: BTMCLIBWYKFYNQ-UHFFFAOYAH