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Basic Information
CAS No.: 56400-88-5
Name: Ethanone, 2-bromo-1-(5-methyl-3-isoxazolyl)-
Article Data: 4
Molecular Structure:
Molecular Structure of 56400-88-5 (Ethanone, 2-bromo-1-(5-methyl-3-isoxazolyl)-)
Formula: C6H6BrNO2
Molecular Weight: 204.023
Synonyms: Ketone,bromomethyl 5-methyl-3-isoxazolyl (6CI);2-Bromo-1-(5-methylisoxazol-3-yl)ethanone;3-Bromoacetyl-5-methylisoxazole;2-bromo-1-(5-methyl-1,2-oxazol-3-yl)ethanone;ethanone, 2-bromo-1-(5-methyl-3-isoxazolyl)-;
Density: 1.614 g/cm3
Melting Point: 65 °C(Solv: ligroine (8032-32-4))
Boiling Point: 285.089 °C at 760 mmHg
Flash Point: 126.218 °C
PSA: 43.10000
LogP: 1.56060
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Specification

The Ethanone,2-bromo-1-(5-methyl-3-isoxazolyl)-, with the CAS registry number 56400-88-5, has the systematic name and IUPAC name of 2-bromo-1-(5-methyl-1,2-oxazol-3-yl)ethanone. It belongs to the product category of Acetylhalide. And the molecular formula of the chemical is C6H6BrNO2.

The characteristics of Ethanone,2-bromo-1-(5-methyl-3-isoxazolyl)- are as followings: (1)ACD/LogP: 0.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 2; (6)ACD/BCF (pH 7.4): 2; (7)ACD/KOC (pH 5.5): 50; (8)ACD/KOC (pH 7.4): 50; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 43.1 Å2; (13)Index of Refraction: 1.533; (14)Molar Refractivity: 39.229 cm3; (15)Molar Volume: 126.439 cm3; (16)Polarizability: 15.551×10-24cm3; (17)Surface Tension: 46.607 dyne/cm; (18)Density: 1.614 g/cm3; (19)Flash Point: 126.218 °C; (20)Enthalpy of Vaporization: 52.411 kJ/mol; (21)Boiling Point: 285.089 °C at 760 mmHg; (22)Vapour Pressure: 0.003 mmHg at 25°C.

Uses of Ethanone,2-bromo-1-(5-methyl-3-isoxazolyl)-: It can react with thiourea to produce 4-(5-methyl-isoxazol-3-yl)-thiazol-2-ylamine. This reaction will need reagent ethanol. The reaction time is 1.5 hours with theating, and the yield is about 76%.   

 Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Cc1cc(no1)C(=O)CBr
(2)InChI: InChI=1/C6H6BrNO2/c1-4-2-5(8-10-4)6(9)3-7/h2H,3H2,1H3
(3)InChIKey: GSMCZRMXOTVCGF-UHFFFAOYAL