CAS No.104777-39-1,2-BROMO-1-(5-METHYL-3-PHENYLISOXAZOL-4-YL)ETHAN-1-ONE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	104777-39-1
Name:	2-BROMO-1-(5-METHYL-3-PHENYLISOXAZOL-4-YL)ETHAN-1-ONE
Article Data:	1

Formula:	C₁₂H₁₀BrNO₂
Molecular Weight:	280.121
Synonyms:	2-Bromo-1-(5-methyl-3-phenylisoxazol-4-yl)ethan-1-one;4-(Bromoacetyl)-5-methyl-3-phenylisoxazole;
Density:	1.461 g/cm³
Melting Point:	46 °C
Boiling Point:	402.5 °C at 760 mmHg
Flash Point:	197.2 °C
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36/37/39
PSA:	43.10000
LogP:	3.22760

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- China (Mainland)(22)
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Specification

The Ethanone,2-bromo-1-(5-methyl-3-phenyl-4-isoxazolyl)- is an organic compound with the formula C₁₂H₁₀BrNO₂. The systematic name of this chemical is 2-bromo-1-(5-methyl-3-phenylisoxazol-4-yl)ethanone. With the CAS registry number 104777-39-1, it is also named as 4-(Bromoacetyl)-5-methyl-3-phenylisoxasole. In addition, the molecular weight is 280.12.

The other characteristics of Ethanone,2-bromo-1-(5-methyl-3-phenyl-4-isoxazolyl)- can be summarized as: (1)ACD/LogP: 1.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.56; (4)ACD/LogD (pH 7.4): 1.56; (5)ACD/BCF (pH 5.5): 9.09; (6)ACD/BCF (pH 7.4): 9.09; (7)ACD/KOC (pH 5.5): 168.98; (8)ACD/KOC (pH 7.4): 168.98; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 43.1 Å²; (13)Index of Refraction: 1.58; (14)Molar Refractivity: 63.82 cm³; (15)Molar Volume: 191.7 cm³; (16)Polarizability: 25.3×10^-24 cm³; (17)Surface Tension: 47.6 dyne/cm; (18)Density: 1.461 g/cm³; (19)Flash Point: 197.2 °C; (20)Enthalpy of Vaporization: 65.37 kJ/mol; (21)Boiling Point: 402.5 °C at 760 mmHg; (22)Vapour Pressure: 1.09E-06 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
1. SMILES:BrCC(=O)c2c(onc2c1ccccc1)C
2. InChI:InChI=1/C12H10BrNO2/c1-8-11(10(15)7-13)12(14-16-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3
3. InChIKey:QKOOGOQWNSWJFQ-UHFFFAOYAQ