Basic Information | Post buying leads | Suppliers |
Name |
5-Chloro-2-methyl-2H-isothiazol-3-one hydrochloride |
EINECS | 247-760-1 |
CAS No. | 26530-03-0 | Density | 1.51 g/cm3 |
PSA | 50.24000 | LogP | 1.90220 |
Solubility | N/A | Melting Point |
52oC |
Formula | C4H4ClNOS.HCl | Boiling Point | 200.2 °C at 760 mmHg |
Molecular Weight | 186.062 | Flash Point | 74.9 °C |
Transport Information | N/A | Appearance | Yellow liquid |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
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; |
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