5-Methylbenzothiazole

Base Information

• Chemical Name: 5-Methylbenzothiazole
• CAS No.: 2942-16-7
• Molecular Formula: C8H7NS
• Molecular Weight: 149.216
• Hs Code.: 2934200090
• DSSTox Substance ID: DTXSID20559166
• Wikidata: Q72487940
• Mol file: 2942-16-7.mol

Synonyms:2942-16-7;5-METHYLBENZOTHIAZOLE;5-Methylbenzo[d]thiazole;5-methyl-1,3-benzothiazole;Benzothiazole, 5-methyl-;SCHEMBL172097;5-methyl-1, 3-benzothiazole;DTXSID20559166;SEBIXVUYSFOUEL-UHFFFAOYSA-N;CAA94216;MFCD06659659;AKOS006292874;AT10317;BS-48454;CS-0187891

Chemical Property of 5-Methylbenzothiazole

Chemical Property:

• Vapor Pressure: 0.039mmHg at 25°C
• Boiling Point: 247.944oC at 760 mmHg
• PKA: 1.22±0.10(Predicted)
• Flash Point: 108.072oC
• PSA: 41.13000
• Density: 1.218g/cm3
• LogP: 2.60470
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 149.02992040
• Heavy Atom Count: 10
• Complexity: 126

Purity/Quality:

99% ^*data from raw suppliers

5-Methylbenzo[d]thiazole 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC2=C(C=C1)SC=N2

Technology Process of 5-Methylbenzothiazole

There total 6 articles about 5-Methylbenzothiazole 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: 96.0%

→ 5-methylbenzo[d]thiazole (2942-16-7)

Guidance literature:

With water; caesium carbonate; for 0.166667h; Microwave irradiation;

Reference yield: 85.0%

2-iodo-5-methylaniline (13194-69-9) + dimethyl sulfoxide (67-68-5,8070-53-9) → 5-methylbenzo[d]thiazole (2942-16-7)

Guidance literature:

With copper(l) iodide; potassium sulfide; ammonium acetate; water; at 140 ℃; for 10h; Inert atmosphere; Schlenk technique;

DOI:10.1021/acs.orglett.0c00994

Reference yield: 78.0%

5-bromo-benzthiazole (768-11-6) + Trimethylboroxine (823-96-1) → 5-methylbenzo[d]thiazole (2942-16-7)

Guidance literature:

With potassium phosphate; chloro(2-dicyclohexylphosphino-2’,4’,6’-triisopropyl-1,1‘-biphenyl)[2-(2’-amino-1,1‘-biphenyl’)]palladium(II); In tetrahydrofuran; water; at 15 - 60 ℃; for 12h; Inert atmosphere;

upstream raw materials:

4,4′-dimethyl-2,2′-dinitrodiphenyldisulfide

2-mercapto-5-methyl benzothiazole

5-bromo-benzthiazole

Trimethylboroxine

Downstream raw materials:

2-bromo-5-methylbenzothiazole

1-(5-methylbenzo[d]thiazol-2-yl)ethan-1-one

5-methyl-2-(phenylthio)benzo[d]thiazole

C₁₉H₂₂N₂OS₂

Refernces

• 1、 Deng, Guobo,Kuang, Daizhi,Liang, Yun,Yang, Yuan,Yu, Jiangxi,Zhang, Fuxing,Zhu, Xiaoming. "K2S as Sulfur Source and DMSO as Carbon Source for the Synthesis of 2-Unsubstituted Benzothiazoles". supporting information. p. 3789 - 3793. Retrieved 2020/06/04.
• 2、 -. "Method for synthesizing benzothiazole by microwave radiation of benzothioamide compound in aqueous phase". Paragraph 0013; 0078. . Retrieved 2019/02/13.