CAS No.104777-32-4,Ethanone, 2-bromo-1-(3-methyl-5-isoxazolyl) Suppliers

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Basic Information

Molecular Structure:
CAS No.:	104777-32-4
Name:	Ethanone, 2-bromo-1-(3-methyl-5-isoxazolyl)
Article Data:	4

Formula:	C₆H₆BrNO₂
Molecular Weight:	204.023
Synonyms:	Ethanone, 2-bromo-1-(3-methyl-5-isoxazolyl);Ethanone, 2-bromo-1-(3-methyl-5-isoxazolyl)- (9CI);2-Bromo-1-(3-methyl-isoxazol-5-yl)-ethanone;2-BROMO-1-(3-METHYL-5-ISOXAZOLYL) ETHANONE;2-broMo-1-(3-Methyl-1,2-oxazol-5-yl)ethan-1-one
Density:	1.614 g/cm³
Melting Point:	44-46 °C(Solv: isopropanol (67-63-0))
Boiling Point:	281.773 °C at 760 mmHg
Flash Point:	124.212 °C
PSA:	43.10000
LogP:	1.56060

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Specification

The Ethanone,2-bromo-1-(3-methyl-5-isoxazolyl)- is an organic compound with the formula C₆H₆BrNO₂. The IUPAC name of this chemical is 2-bromo-1-(3-methyl-1,2-oxazol-5-yl)ethanone and the CAS registry number is 104777-32-4. In addition, the product's category is Acetylhalide.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 0.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 43; (8)ACD/KOC (pH 7.4): 43; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.533; (13)Molar Refractivity: 39.229 cm³; (14)Molar Volume: 126.439 cm³; (15)Polarizability: 15.551×10^-24 cm³; (16)Surface Tension: 46.607 dyne/cm; (17)Enthalpy of Vaporization: 52.059 kJ/mol; (18)Vapour Pressure: 0.003 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Tautomer Count: 2; (21)Exact Mass: 202.958191; (22)MonoIsotopic Mass: 202.958191; (23)Topological Polar Surface Area: 43.1; (24)Heavy Atom Count: 10; (25)Complexity: 140.

Preparation of Ethanone,2-bromo-1-(3-methyl-5-isoxazolyl)-: It can be obtained by 1-(3-methyl-isoxazol-5-yl)-ethanone. This reaction needs reagent acetic acid, bromine and solvent CHCl₃ at temperature of 48-50 °C. The yield is 87%.

Uses of Ethanone,2-bromo-1-(3-methyl-5-isoxazolyl)-: It can react with thiourea to get 4-(3-methyl-isoxazol-5-yl)-thiazol-2-ylamine. This reaction needs solvent ethanol by heating. The reaction time is 90 min. The yield is 57%.

People can use the following data to convert to the molecule structure.
1. SMILES:Cc1cc(on1)C(=O)CBr
2. InChI:InChI=1/C6H6BrNO2/c1-4-2-6(10-8-4)5(9)3-7/h2H,3H2,1H3
3. InChIKey:HRRCOIFSSWCOEA-UHFFFAOYAV