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Ethanone,2-bromo-1-(5-methyl-3-phenyl-4-isoxazolyl)-

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Name

Ethanone,2-bromo-1-(5-methyl-3-phenyl-4-isoxazolyl)-

EINECS N/A
CAS No. 104777-39-1 Density 1.461 g/cm3
PSA 43.10000 LogP 3.22760
Solubility N/A Melting Point 46 °C
Formula C12H10BrNO2 Boiling Point 402.5 °C at 760 mmHg
Molecular Weight 280.121 Flash Point 197.2 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 104777-39-1 (2-BROMO-1-(5-METHYL-3-PHENYLISOXAZOL-4-YL)ETHAN-1-ONE) Hazard Symbols IrritantXi
Synonyms

2-Bromo-1-(5-methyl-3-phenylisoxazol-4-yl)ethan-1-one;4-(Bromoacetyl)-5-methyl-3-phenylisoxazole;

Article Data 1

Ethanone,2-bromo-1-(5-methyl-3-phenyl-4-isoxazolyl)- 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

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