Benzothiazolium, 3-methyl-, methyl sulfate

Base Information

• Chemical Name: Benzothiazolium, 3-methyl-, methyl sulfate
• CAS No.: 5284-73-1
• Deprecated CAS: 39889-97-9,42047-08-5,42047-08-5
• Molecular Formula: C9H11NO4S2
• Molecular Weight: 261.323
• Hs Code.: 2934999090
• European Community (EC) Number: 226-115-8
• DSSTox Substance ID: DTXSID8063757
• Mol file: 5284-73-1.mol

Synonyms:Benzothiazolium, 3-methyl-, methyl sulfate;5284-73-1;Methyl 3-methylbenzothiazolium sulphate;DTXSID8063757;SCHEMBL14871609;EINECS 226-115-8;Benzothiazolium, 3-methyl-, methyl sulfate (1:1)

Chemical Property of Benzothiazolium, 3-methyl-, methyl sulfate

Chemical Property:

• PSA: 106.93000
• LogP: 1.89960
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 261.01295018
• Heavy Atom Count: 16
• Complexity: 217

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C[N+]1=CSC2=CC=CC=C21.COS(=O)(=O)[O-]

Technology Process of Benzothiazolium, 3-methyl-, methyl sulfate

There total 1 articles about Benzothiazolium, 3-methyl-, methyl sulfate 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: 16.0%

1,3-Benzothiazole (95-16-9) + dimethyl sulfate (77-78-1) → 3-methylbenzothiazolinium methyl sulfate (5284-73-1)

Guidance literature:

In dichloromethane; for 24h; Heating;

DOI:10.1246/bcsj.62.1215

Reference yield:

3-methylbenzothiazolinium methyl sulfate (5284-73-1) → bis(N-methylbenzothiazolinylidene) (2786-70-1)

Guidance literature:

With triethylamine;

Reference yield:

3-methylbenzothiazolinium methyl sulfate (5284-73-1) + phenyl isothiocyanate (103-72-0) → 3-methyl-1',3'-diphenyl-3H-spiro[benzothiazole-2,4'-imidazolidine]-2',5'-dithione (34547-43-8)

Guidance literature:

With triethylamine; In acetonitrile; at 60 ℃; for 5h;

upstream raw materials:

1,3-Benzothiazole

dimethyl sulfate

Downstream raw materials:

3-methyl-1',3'-di-m-tolyl-3H-spiro[benzothiazole-2,4'-imidazolidine]-2',5'-dione

1',3'-bis-(4-chloro-phenyl)-3-methyl-3H-spiro[benzothiazole-2,4'-imidazolidine]-2',5'-dione

3-methyl-1',3'-bis-(4-nitro-phenyl)-3H-spiro[benzothiazole-2,4'-imidazolidine]-2',5'-dione

3,3’-dimethyl-3H,3’H-2,2’-spirobi[1,3]benzothiazole

Refernces