Benzothiazole, 2-(heptylthio)-

Base Information

• Chemical Name: Benzothiazole, 2-(heptylthio)-
• CAS No.: 15647-75-3
• Molecular Formula: C14H19 N S2
• Molecular Weight: 265.444
• NSC Number: 190381
• UNII: 6C0S38ZK59
• DSSTox Substance ID: DTXSID70166086
• Wikidata: Q83035328
• Mol file: 15647-75-3.mol

Synonyms:Benzothiazole, 2-(heptylthio)-;Heptylcaptax;15647-75-3;6C0S38ZK59;NSC-190381;NSC190381;NSC 190381;UNII-6C0S38ZK59;SCHEMBL15501213;DTXSID70166086;HEPTYL MERCAPTOBENZOTHIAZOLE;2-(HEPTYLTHIO)BENZOTHIAZOLE

Chemical Property of Benzothiazole, 2-(heptylthio)-

Chemical Property:

• Vapor Pressure: 1.08E-05mmHg at 25°C
• Boiling Point: 381.9°Cat760mmHg
• Flash Point: 184.8°C
• Density: 1.12g/cm³
• XLogP3: 5.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 265.09589196
• Heavy Atom Count: 17
• Complexity: 210

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCSC1=NC2=CC=CC=C2S1

Technology Process of Benzothiazole, 2-(heptylthio)-

There total 3 articles about Benzothiazole, 2-(heptylthio)- 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:

1-Bromoheptane (629-04-9) + 2-Mercaptobenzothiazole (149-30-4,118090-09-8) → 2-heptylthiobenzothiazole (15647-75-3)

Guidance literature:

2-Mercaptobenzothiazole; With sodium hydride; In tetrahydrofuran; mineral oil; at 0 ℃; for 0.5h; Inert atmosphere;

1-Bromoheptane; In tetrahydrofuran; mineral oil; at 0 - 20 ℃; Inert atmosphere;

DOI:10.1021/jo102326p

Reference yield:

2-methylmercaptobenzothiazole (615-22-5) + 1-Iodohexane (638-45-9) → 2-heptylthiobenzothiazole (15647-75-3)

Guidance literature:

With lithium diisopropyl amide; Yield given. Multistep reaction; 1.) THF, -78 deg C, 1 h; 2.) THF, -78 deg C, 4 h;

Reference yield:

→ 2-heptylthiobenzothiazole (15647-75-3)

Guidance literature:

upstream raw materials:

2-methylmercaptobenzothiazole

1-Iodohexane

1-Bromoheptane

2-Mercaptobenzothiazole

Downstream raw materials:

2-(benzo[d]thiazol-2-ylsulfonyl)-1-cyclohexyloctan-1-one

2-(benzo[d]thiazol-2-ylsulfonyl)-1-mesityloctan-1-one

3-(benzo[d]thiazol-2-ylsulfonyl)-1-phenoxynonan-2-one

2-butyl-benzothiazole

Refernces

• 1、 Pospiil, Jii,Robiette, Raphael,Sato, Hitoshi,Debrus, Kevin. "Practical synthesis of β-oxo benzo[d]thiazolyl sulfones: Scope and limitations". supporting information; experimental part. p. 1225 - 1234. Retrieved 2012/03/07.
• 2、 Katritzky, Alan R.,Aurrecoechea, Jose M.,Vazques de Miguel, Luis M.. "Carbanions Derived from 2-Alkylthiobenzothiazoles. A Novel α-Lithiomethyl Mercaptan Synthon for Mercaptomethylation.". . p. 769 - 774. Retrieved 2007/10/02.