2-Hexylbenzothiazole

Base Information

• Chemical Name: 2-Hexylbenzothiazole
• CAS No.: 65718-88-9
• Molecular Formula: C13H17NS
• Molecular Weight: 219.34600
• DSSTox Substance ID: DTXSID301315097
• Metabolomics Workbench ID: 48778
• Nikkaji Number: J1.484.000A
• Mol file: 65718-88-9.mol

Synonyms:2-Hexylbenzothiazole;2-hexyl-1,3-benzothiazole;65718-88-9;hexyl-benzothiazole;SCHEMBL10796283;CHEBI:174110;DTXSID301315097

Chemical Property of 2-Hexylbenzothiazole

Chemical Property:

• Boiling Point: 140 - 144 °C (2.5 mmHg)
• PSA: 41.13000
• LogP: 4.41910
• XLogP3: 5.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 219.10817072
• Heavy Atom Count: 15
• Complexity: 183

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCC1=NC2=CC=CC=C2S1

Technology Process of 2-Hexylbenzothiazole

There total 23 articles about 2-Hexylbenzothiazole 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: 95.0%

2-iodophenylamine (615-43-0) + tetraheptylammonium bromide (4368-51-8) → 2-hexylbenzo[d]thiazole (65718-88-9)

Guidance literature:

With sulfur; potassium hydroxide; In water; at 140 ℃; for 14h; Green chemistry;

DOI:10.1039/c4ra04145c

Reference yield: 90.0%

heptanal (111-71-7) + 2-amino-benzenethiol (137-07-5) → 2-hexylbenzo[d]thiazole (65718-88-9)

Guidance literature:

heptanal; 2-amino-benzenethiol; With potassium carbonate; In acetonitrile; at 20 ℃; for 0.5h;

With tert.-butylhydroperoxide; eosin Y disodium salt; In acetonitrile; at 20 ℃; for 24h; Inert atmosphere; Sealed tube; Irradiation;

DOI:10.1016/j.catcom.2020.106120

Reference yield: 90.0%

Heptanoic acid chloride (2528-61-2) + 2-amino-benzenethiol (137-07-5) → 2-hexylbenzo[d]thiazole (65718-88-9)

Guidance literature:

In neat (no solvent); for 2h; Time; Green chemistry;

DOI:10.5012/bkcs.2013.34.9.2819

upstream raw materials:

zinc 2-aminobenzenethiolate

oenanthic acid

2-amino-benzenethiol

1,3-Benzothiazole

Refernces

• 1、 -. "Method for preparing 1, 3-benzothiazole derivative through efficient catalysis of potassium tert-butoxide". Paragraph 0007; 0014-0019; 0034-0037. . Retrieved 2020/02/10.
• 2、 Luo, Kai,Yang, Wen-Chao,Wei, Kai,Liu, Yue,Wang, Jun-Ke,Wu, Lei. "Di- tert-butyl Peroxide-Mediated Radical C(sp2/sp3)-S Bond Cleavage and Group-Transfer Cyclization". . p. 7851 - 7856. Retrieved 2019/10/11.