3-(5-Chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate

Base Information

• Chemical Name: 3-(5-Chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate
• CAS No.: 65287-04-9
• Molecular Formula: C11H12 Cl N O3 S2
• Molecular Weight: 0
• European Community (EC) Number: 805-635-4
• Mol file: 65287-04-9.mol

Synonyms:65287-04-9;3-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate;5-CHLORO-2-METHYL-3-(3-SULFOPROPYL)BENZOTHIAZOLIUM,INNER SALT;3-(5-Chloro-2-methylbenzo[d]thiazol-3-ium-3-yl)propane-1-sulfonate;starbld0011311;SCHEMBL8517706;BBL003869;STK396251;AKOS000546815;VS-01437;5-CHLORO-2-METHYL-3-(3-SULFONATOPROPYL)-1,3-BENZOTHIAZOL-3-IUM

Chemical Property of 3-(5-Chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate

Chemical Property:

• PSA: 97.70000
• LogP: 3.16670
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 304.9947133
• Heavy Atom Count: 18
• Complexity: 371

Purity/Quality:

98% ^*data from raw suppliers

5-Chloro-2-methyl-3-(3-sulfopropyl)benzothiazolium,innersalt ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=[N+](C2=C(S1)C=CC(=C2)Cl)CCCS(=O)(=O)[O-]

Technology Process of 3-(5-Chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate

There total 2 articles about 3-(5-Chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate 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: 95.2%

1,3-propanesultone (1120-71-4) + 2-methyl-5-chloro-benzothiazole (1006-99-1) → Anhydro-2-methyl-5-chlor-3<3'-sulfopropyl>-benzthiazoliumhydroxid (65287-04-9)

Guidance literature:

In 1,2-dichloro-benzene; at 140 ℃; for 3h;

Reference yield:

→ Anhydro-2-methyl-5-chlor-3<3'-sulfopropyl>-benzthiazoliumhydroxid (65287-04-9)

Guidance literature:

2-Methyl-5-methyl-6-methoxybenzthiazol,3-Hydroxy-1-propansulfonsaeure,Essigsaeureanhydrid;

upstream raw materials:

1,3-propanesultone

2-methyl-5-chloro-benzothiazole

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