CAS No.26530-03-0,5-Chloro-2-methyl-2H-isothiazol-3-one hydrochloride Suppliers

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Basic Information

Molecular Structure:
CAS No.:	26530-03-0
Name:	5-Chloro-2-methyl-2H-isothiazol-3-one hydrochloride

Formula:	C₄H₄ClNOS^.HCl
Molecular Weight:	186.062
Synonyms:	3(2H)-Isothiazolone,5-chloro-2-methyl-, hydrochloride (9CI);4-Isothiazolin-3-one, 5-chloro-2-methyl-,hydrochloride (8CI);5-Chloro-2-methyl-3-isothiazolone hydrochloride;5-Chloro-2-methyl-4-isothiazolin-3-one hydrochloride;
EINECS:	247-760-1
Density:	1.51 g/cm3
Melting Point:	52oC
Boiling Point:	200.2 °C at 760 mmHg
Flash Point:	74.9 °C
Appearance:	Yellow liquid
PSA:	50.24000
LogP:	1.90220

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Specification

The 5-Chloro-2-methyl-2H-isothiazol-3-one hydrochloride with the CAS number 26530-03-0 is also called 3(2H)-Isothiazolone,5-chloro-2-methyl-, hydrochloride (1:1). The IUPAC name is 5-chloro-2-methyl-1,2-thiazol-3-one hydrochloride. Its molecular formula is C₄H₄ClNOS^.HCl. The EINECS registry number is 247-760-1.

The properties of the 5-Chloro-2-methyl-2H-isothiazol-3-one hydrochloride are: (1)ACD/LogP: 0.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.24; (4)ACD/LogD (pH 7.4): 0.24; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 32.35; (8)ACD/KOC (pH 7.4): 32.35; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 45.61 Å²; (13)Enthalpy of Vaporization: 43.64 kJ/mol; (14)Vapour Pressure: 0.328 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Cl.ClC=1SN(C(=O)C=1)C
(2)InChI: InChI=1/C4H4ClNOS.ClH/c1-6-4(7)2-3(5)8-6;/h2H,1H3;1H
(3)InChIKey: RGVYUPIYFIVQDS-UHFFFAOYAH