5-Chloroisothiazol-3-ol

Base Information

• Chemical Name: 5-Chloroisothiazol-3-ol
• CAS No.: 25629-58-7
• Molecular Formula: C3H2ClNOS
• Molecular Weight: 135.574
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID10452011
• Nikkaji Number: J2.536.771E
• Mol file: 25629-58-7.mol

Synonyms:5-chloroisothiazol-3-ol;25629-58-7;5-Chloro-3-hydroxyisothiazole;5-chloro-1,2-thiazol-3-one;3(2H)-Isothiazolone, 5-chloro-;5-chloro-3(2H)-Isothiazolone;C3H2ClNOS;5-chloro-isothiazol-3-ol;5-chloro-isothiazol-3-one;SCHEMBL77132;SCHEMBL9077695;5-Chloroisothiazole-3(2H)-one;DTXSID10452011;XFIPRDRBFGJGIZ-UHFFFAOYSA-N;CS-B1826;5-chloro-1,2-thiazol-3(2H)-one;MFCD16658894;STK241117;AKOS016003490;AKOS022076267;AC-27178;DS-16015;FT-0737712;O11410;A877532

Chemical Property of 5-Chloroisothiazol-3-ol

Chemical Property:

• Melting Point: 96-97 °C(Solv: water (7732-18-5))
• PKA: 7.20±0.40(Predicted)
• PSA: 61.36000
• Density: 1.62±0.1 g/cm3(Predicted)
• LogP: 1.50210
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 134.9545626
• Heavy Atom Count: 7
• Complexity: 133

Purity/Quality:

97% ^*data from raw suppliers

5-chloroisothiazol-3-ol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=C(SNC1=O)Cl

Technology Process of 5-Chloroisothiazol-3-ol

There total 4 articles about 5-Chloroisothiazol-3-ol 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: 8.5%

3,3'-disulfanediylpropanamide (1002-19-3) → 5-chloroisothiazol-3(2H)-one (25629-58-7)

Guidance literature:

With sulfuryl dichloride; In dichloromethane; at 0 - 10 ℃;

DOI:10.1016/j.ejmech.2004.04.004

Reference yield: 5.0%

3,3'-disulfanediylpropanamide (1002-19-3) → 5-chloroisothiazol-3(2H)-one (25629-58-7) + 3-oxo-2,3-dihydroisothiazole (1003-07-2)

Guidance literature:

With sulfuryl dichloride; In dichloromethane; for 16h; Ambient temperature;

Reference yield:

→ 5-chloro-3-hydroxy-isothiazole (25629-58-7)

Guidance literature:

Dithiodipropionamid, SOCl2;

upstream raw materials:

3,3'-disulfanediylpropanamide

Downstream raw materials:

5-chloro-2-(N-4-toluenesulfonylcarbamoyl)-3-isothiazolone

2-[3-(5-Chloro-4-isothiazolin-3-one-2-yl)propionyl]-1,4-benzoquinone