Isoxazole,5-(3-bromophenyl)- supplier

Name
5-(3-BROMOPHENYL)ISOXAZOLE
EINECS
CAS No. 7064-33-7
Article Data3
CAS DataBase
Density 1.524g/cm³
Solubility
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
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols Xi
Synonyms Isoxazole,5-(m-bromophenyl)- (8CI);
PSA 26.03000
LogP 3.10410

Isoxazole,5-(3-bromophenyl)- Specification

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

Product Name

5-(3-BROMOPHENYL)ISOXAZOLE

Isoxazole,5-(3-bromophenyl)- Specification

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