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Isothiazole, 5-bromo-

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Name

Isothiazole, 5-bromo-

EINECS N/A
CAS No. 54390-97-5 Density 1.857 g/cm3
PSA 41.13000 LogP 1.90560
Solubility N/A Melting Point N/A
Formula C3H2BrNS Boiling Point 85.581 °C at 760 mmHg
Molecular Weight 164.026 Flash Point 5.56 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 54390-97-5 (5-Bromoisothiazole) Hazard Symbols N/A
Synonyms

5-Bromoisothiazole;

 

Isothiazole, 5-bromo- Specification

The Isothiazole, 5-bromo-, with the CAS registry number 54390-97-5, is also known as 5-Bromoisothiazole. This chemical's molecular formula is C3H2BrNS and molecular weight is 164.0237. Its systematic name is called 5-bromo-1,2-thiazole.

Physical properties of Isothiazole, 5-bromo-: (1)ACD/LogP: 2.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 9; (6)ACD/BCF (pH 7.4): 9; (7)ACD/KOC (pH 5.5): 172; (8)ACD/KOC (pH 7.4): 173; (9)#H bond acceptors: 1; (10)Index of Refraction: 1.605; (11)Molar Refractivity: 30.419 cm3; (12)Molar Volume: 88.321 cm3; (13)Surface Tension: 50.186 dyne/cm; (14)Density: 1.857 g/cm3; (15)Flash Point: 5.56 °C; (16)Enthalpy of Vaporization: 31.24 kJ/mol; (17)Boiling Point: 85.581 °C at 760 mmHg; (18)Vapour Pressure: 77.191 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc1ccns1
(2)InChI: InChI=1/C3H2BrNS/c4-3-1-2-5-6-3/h1-2H
(3)InChIKey: XNONRNKAYRHZDJ-UHFFFAOYAZ

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