2,5,6-Trimethylbenzothiazole

Base Information

• Chemical Name: 2,5,6-Trimethylbenzothiazole
• CAS No.: 5683-41-0
• Molecular Formula: C10H11 N S
• Molecular Weight: 177.27
• Hs Code.: 2934200090
• European Community (EC) Number: 227-148-0
• DSSTox Substance ID: DTXSID70205368
• Nikkaji Number: J225.091H
• Wikidata: Q72513947
• ChEMBL ID: CHEMBL1339665
• Mol file: 5683-41-0.mol

Synonyms:2,5,6-Trimethylbenzothiazole;5683-41-0;2,5,6-Trimethylbenzo[d]thiazole;2,5,6-trimethyl-1,3-benzothiazole;EINECS 227-148-0;MFCD00128832;SCHEMBL33272;MLS000517195;CHEMBL1339665;ZZLZXZFVVOXVRG-UHFFFAOYSA-;DTXSID70205368;HMS2671O04;GEO-02415;STK396262;AKOS000546887;NCGC00246074-01;AC-24515;AS-76172;SMR000343346;CS-0453789;FT-0610242;T1738;EN300-01337;D92515;A831195;Z56922109

Chemical Property of 2,5,6-Trimethylbenzothiazole

Chemical Property:

• Appearance/Colour: White Fine Crystal
• Vapor Pressure: 0.0052mmHg at 25°C
• Melting Point: 81-85 °C
• Refractive Index: 1.5500 (estimate)
• Boiling Point: 284.1 °C at 760 mmHg
• Flash Point: 126.9 °C
• PSA: 41.13000
• Density: 1.143 g/cm³
• LogP: 3.22150
• Storage Temp.: Sealed in dry,Room Temperature
• Water Solubility.: insoluble
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 177.06122053
• Heavy Atom Count: 12
• Complexity: 171

Purity/Quality:

98% ^*data from raw suppliers

2,5,6-Trimethylbenzothiazole ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 36/37/38-20/21/22
• Safety Statements: 36/37/39-26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC2=C(C=C1C)SC(=N2)C

Technology Process of 2,5,6-Trimethylbenzothiazole

There total 11 articles about 2,5,6-Trimethylbenzothiazole 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:

bis-(4,5-dimethyl-2-nitro-phenyl)-disulfide (401936-05-8) → 2,5,6-trimethyl-benzothiazole (5683-41-0)

Guidance literature:

With acetic acid; zinc; folgendes Erhitzen mit Acetanhydrid;

Reference yield:

1-acetylamino-2-acetylsulfanyl-5,4-dimethyl-benzene (57478-55-4) → 2,5,6-trimethyl-benzothiazole (5683-41-0)

Guidance literature:

With acetic anhydride; acetic acid; zinc;

DOI:10.1039/jr9530002217

Reference yield:

2-amino-5,6-dimethylbenzothiazole (29927-08-0) → 2,5,6-trimethyl-benzothiazole (5683-41-0)

Guidance literature:

Multi-step reaction with 2 steps

1: aqueous KOH / 210 °C / und anschliessend mit Acetanhydrid und Essigsaeure

2: zinc-powder; acetic acid; acetic acid anhydride

With potassium hydroxide; acetic anhydride; acetic acid; zinc;

DOI:10.1039/jr9530002217

upstream raw materials:

2-amino-5,6-dimethylbenzothiazole

acetic anhydride

bis-(4,5-dimethyl-2-nitro-phenyl)-disulfide

1-acetylamino-2-acetylsulfanyl-5,4-dimethyl-benzene

Downstream raw materials:

4-[2-(5,6-dimethyl-benzothiazol-2-yl)-vinyl]-benzonitrile