2,7-Dimethyl-1,3-benzothiazole

Base Information

• Chemical Name: 2,7-Dimethyl-1,3-benzothiazole
• CAS No.: 103440-72-8
• Molecular Formula: C9H9 N S
• Molecular Weight: 163.243
• DSSTox Substance ID: DTXSID00549762
• Wikidata: Q82428900
• Mol file: 103440-72-8.mol

Synonyms:2,7-dimethyl-1,3-benzothiazole;103440-72-8;Benzothiazole, 2,7-dimethyl- (6CI,9CI);SCHEMBL7958840;DTXSID00549762;AKOS006306709

Chemical Property of 2,7-Dimethyl-1,3-benzothiazole

Chemical Property:

• PSA: 41.13000
• LogP: 2.91310
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 163.04557046
• Heavy Atom Count: 11
• Complexity: 149

Purity/Quality:

2,7-Dimethylbenzothiazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C2C(=CC=C1)N=C(S2)C

Technology Process of 2,7-Dimethyl-1,3-benzothiazole

There total 7 articles about 2,7-Dimethyl-1,3-benzothiazole 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:

m-thioacetotoluidide (35274-16-9) → 2,5-dimethylbenzothiazole (95-26-1) + 2,7-dimethyl-1,3-benzothiazole (103440-72-8)

Guidance literature:

With sodium hydroxide; potassium hexacyanoferrate(III);

Reference yield:

acetic acid (64-19-7,77671-22-8) + 2-methyl-6-nitrobenzenethiol (154078-75-8) → 2,7-dimethyl-1,3-benzothiazole (103440-72-8)

Guidance literature:

With iron; for 3.5h; Reflux;

Reference yield:

2-fluoro-3-nitrotoluene (437-86-5) → 2,7-dimethyl-1,3-benzothiazole (103440-72-8)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium monohydrogen sulfide x-hydrate / ethanol / 1.5 h / 50 °C

2: iron / 3.5 h / Reflux

With sodium monohydrogen sulfide x-hydrate; iron; In ethanol;

upstream raw materials:

m-thioacetotoluidide

Bis(2-methyl-6-nitrophenyl)disulfide

2-methyl-6-nitro-phenyl thiocyanate

acetic anhydride

Downstream raw materials:

3-ethyl-2-(4-dimethylamino-styryl)-7-methyl-benzothiazolium; ethyl sulfate