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Name |
Isoxazole,5-(3-bromophenyl)- |
EINECS | N/A |
CAS No. | 7064-33-7 | Density | 1.524g/cm3 |
PSA | 26.03000 | LogP | 3.10410 |
Solubility | N/A | Melting Point |
66 °C |
Formula | C9H6BrNO | Boiling Point | 320.7 °C at 760 mmHg |
Molecular Weight | 224.057 | Flash Point | 147.7 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | Xi | |
Synonyms |
Isoxazole,5-(m-bromophenyl)- (8CI); |
Article Data | 3 |
The Isoxazole,5-(3-bromophenyl)-, with CAS registry number 7064-33-7, has the systematic name of 5-(3-bromophenyl)isoxazole. Besides this, it is also called 5-(3-bromophenyl)-1,2-oxazole. And the chemical formula of this chemical is C9H6BrNO.
Physical properties of Isoxazole,5-(3-bromophenyl)-: (1)ACD/LogP: 3.11; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.11; (4)ACD/LogD (pH 7.4): 3.11; (5)ACD/BCF (pH 5.5): 136.91; (6)ACD/BCF (pH 7.4): 136.91; (7)ACD/KOC (pH 5.5): 1177.24; (8)ACD/KOC (pH 7.4): 1177.24; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 26.03 Å2; (13)Index of Refraction: 1.58; (14)Molar Refractivity: 48.92 cm3; (15)Molar Volume: 146.9 cm3; (16)Polarizability: 19.39×10-24cm3; (17)Surface Tension: 44.4 dyne/cm; (18)Density: 1.524 g/cm3; (19)Flash Point: 147.7 °C; (20)Enthalpy of Vaporization: 54 kJ/mol; (21)Boiling Point: 320.7 °C at 760 mmHg; (22)Vapour Pressure: 0.000587 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Brc1cccc(c1)c2oncc2
(2)InChI: InChI=1/C9H6BrNO/c10-8-3-1-2-7(6-8)9-4-5-11-12-9/h1-6H
(3)InChIKey: RVTONCSWDXJDIN-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C9H6BrNO/c10-8-3-1-2-7(6-8)9-4-5-11-12-9/h1-6H
(5)Std. InChIKey: RVTONCSWDXJDIN-UHFFFAOYSA-N