3(2H)-Isothiazolone,2-methyl-, hydrochloride (1:1) (26172-54-3)

The 2-Methyl-4-isothiazolin-3-one hydrochloride, with the cas registry number 26172-54-3 and EINECS registry number 247-499-3, has the systematic name of 2-methyl-1,2-thiazol-3(2H)-one hydrochloride (1:1). And the molecular formula of the chemical is C₄H₅NOS^.HCl.

The characteristics of this chemical are as followings: (1)ACD/LogP: 0.05; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.05; (4)ACD/LogD (pH 7.4): 0.05; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 25.46; (8)ACD/KOC (pH 7.4): 25.46; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 45.61 Å²; (13)Flash Point: 64.3 °C; (14)Enthalpy of Vaporization: 41.9 kJ/mol; (15)Boiling Point: 182.8 °C at 760 mmHg; (16)Vapour Pressure: 0.797 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following: It may causes sensitization by inhalation and skin contact, and it causes burns. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection; If in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; If in case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Cl.O=C1/C=C\SN1C
(2)InChI: InChI=1/C4H5NOS.ClH/c1-5-4(6)2-3-7-5;/h2-3H,1H3;1H
(3)InChIKey: SJXPQSRCFCPWQQ-UHFFFAOYAF