2-Methyl-4-isothiazolin-3-one hydrochloride

Base Information

• Chemical Name: 2-Methyl-4-isothiazolin-3-one hydrochloride
• CAS No.: 26172-54-3
• Deprecated CAS: 116680-95-6
• Molecular Formula: C4H5NOS^.HCl
• Molecular Weight: 151.617
• Hs Code.: 2934999090
• European Community (EC) Number: 247-499-3
• UNII: 3G9PNZ5P41
• DSSTox Substance ID: DTXSID1040740
• Wikidata: Q27257186
• RXCUI: 1804258
• ChEMBL ID: CHEMBL1438592
• Mol file: 26172-54-3.mol

Synonyms:2-methyl-4-isothiazolin-3-one;2-methyl-4-isothiazolin-3-one hydrochloride;243-K-Cg;methyl-isothiazolinone;methylisothiazolidinone;methylisothiazolinone;methylisothiazolone;N-methylisothiazolone

Chemical Property of 2-Methyl-4-isothiazolin-3-one hydrochloride

Chemical Property:

• Vapor Pressure: 0.797mmHg at 25°C
• Boiling Point: 182.8 °C at 760 mmHg
• Flash Point: 64.3 °C
• PSA: 50.24000
• Density: 1.551 at 21℃
• LogP: 1.24880
• Storage Temp.: 2-8°C
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 150.9858627
• Heavy Atom Count: 8
• Complexity: 121

Purity/Quality:

99.9% ^*data from raw suppliers

2-Methyl-4-isothiazolin-3-one hydrochloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C
• Statements: 34-42/43
• Safety Statements: 26-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C(=O)C=CS1.Cl
• Uses: 2-Methyl-4-isothiazolin-3-one Hydrochloride is an isothiazolinone based biocide and preservative used in personal care products. It is also implicated as an allergen. 2-Methyl-4-isothiazolin-3-one is also used for controlling microbial growth in water-containing solution.

Technology Process of 2-Methyl-4-isothiazolin-3-one hydrochloride

There total 4 articles about 2-Methyl-4-isothiazolin-3-one hydrochloride which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

sulfuryl dichloride (7791-25-5) + 3,3'-disulfanediylpropanamide (1002-19-3) → 2-methyl-4-isothiazolin-3-one hydrochloride (26172-54-3)

Guidance literature:

In dichloromethane;

Reference yield:

sulfuryl dichloride (7791-25-5) + N,N dimethyl 3,3'-dithiodipropionamide → 2-methyl-4-isothiazolin-3-one hydrochloride (26172-54-3)

Guidance literature:

In dichloromethane;

Reference yield:

heroin sulfurylchloride + 3,3'-disulfanediylpropanamide (1002-19-3) → 2-methyl-4-isothiazolin-3-one hydrochloride (26172-54-3)

Guidance literature:

In 1,1,1-trichloroethane;

upstream raw materials:

3,3'-disulfanediylpropanamide

sulfuryl dichloride

Refernces