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| CAS No.: | 175277-38-0 |
|---|---|
| Name: | 2-BROMO-1-[3-(3,4-DICHLOROPHENYL)ISOXAZOL-5-YL]ETHAN-1-ONE |
| Molecular Structure: | |
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| Formula: | C11H6BrCl2NO2 |
| Molecular Weight: | 334.98 |
| Synonyms: | 5-(Bromoacetyl)-3-(3,4-dichlorophenyl)isoxazole;2-bromo-1-[3-(3,4-dichlorophenyl)isoxazol-5-yl]ethanone;Ethanone, 2-bromo-1-[3-(3,4-dichlorophenyl)-5-isoxazolyl]-; |
| Density: | 1.68 g/cm3 |
| Melting Point: | 114 °C |
| Boiling Point: | 469.6 °C at 760 mmHg |
| Flash Point: | 237.8 °C |
| Hazard Symbols: | R36/37/38:Irritating to eyes, respiratory system and skin.; |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 43.10000 |
| LogP: | 4.22600 |
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Specification
The Ethanone,2-bromo-1-[3-(3,4-dichlorophenyl)-5-isoxazolyl]-, with the CAS registry number 175277-38-0, has the systematic name of 2-bromo-1-[3-(3,4-dichlorophenyl)isoxazol-5-yl]ethanone. It belongs to the following product categories: Oxazole & Isoxazole. And the molecular formula of the chemical is C11H6BrCl2NO2.
The characteristics of Ethanone,2-bromo-1-[3-(3,4-dichlorophenyl)-5-isoxazolyl]- are as followings: (1)ACD/LogP: 2.94; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.94; (4)ACD/LogD (pH 7.4): 2.94; (5)ACD/BCF (pH 5.5): 100.99; (6)ACD/BCF (pH 7.4): 100.99; (7)ACD/KOC (pH 5.5): 946.86; (8)ACD/KOC (pH 7.4): 946.86; (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: 1.606; (14)Molar Refractivity: 68.78 cm3; (15)Molar Volume: 199.3 cm3; (16)Polarizability: 27.26×10-24cm3; (17)Surface Tension: 52.9 dyne/cm; (18)Density: 1.68 g/cm3; (19)Flash Point: 237.8 °C; (20)Enthalpy of Vaporization: 73.2 kJ/mol; (21)Boiling Point: 469.6 °C at 760 mmHg; (22)Vapour Pressure: 5.43E-09 mmHg at 25°C.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: BrCC(=O)c2onc(c1cc(Cl)c(Cl)cc1)c2
(2)InChI: InChI=1/C11H6BrCl2NO2/c12-5-10(16)11-4-9(15-17-11)6-1-2-7(13)8(14)3-6/h1-4H,5H2
(3)InChIKey: CBDHLEMYIQJYII-UHFFFAOYAK