s-1,3-Benzothiazol-2-yl benzenecarbothioate

Base Information

• Chemical Name: s-1,3-Benzothiazol-2-yl benzenecarbothioate
• CAS No.: 10220-33-4
• Molecular Formula: C14H9 N O S2
• Molecular Weight: 271.364
• NSC Number: 112802
• DSSTox Substance ID: DTXSID90907195
• Nikkaji Number: J842.283D
• Wikidata: Q82876115
• Mol file: 10220-33-4.mol

Synonyms:10220-33-4;s-1,3-benzothiazol-2-yl benzenecarbothioate;NSC112802;2-benzoylthiobenzthiazole;2-benzoylmercaptobenzothiazole;SCHEMBL9183955;DTXSID90907195;QZEHITUMMSRETH-UHFFFAOYSA-N;NSC-112802

Chemical Property of s-1,3-Benzothiazol-2-yl benzenecarbothioate

Chemical Property:

• Vapor Pressure: 4.5E-08mmHg at 25°C
• Boiling Point: 443.8°C at 760 mmHg
• Flash Point: 222.2°C
• Density: 1.39g/cm³
• XLogP3: 4.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 271.01255626
• Heavy Atom Count: 18
• Complexity: 304

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(=O)SC2=NC3=CC=CC=C3S2

Technology Process of s-1,3-Benzothiazol-2-yl benzenecarbothioate

There total 10 articles about s-1,3-Benzothiazol-2-yl benzenecarbothioate 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: 98.0%

benzoyl chloride (98-88-4) + 2-Mercaptobenzothiazole (149-30-4,118090-09-8) → S-benzo[d]thiazol-2-yl benzothioate (10220-33-4)

Guidance literature:

With sodium hydroxide; Amberlite IRA-400 chloride form; In water; acetone;

DOI:10.1080/00304940509354982

Reference yield: 91.0%

3-(benzothiazol-2-ylthio)-1,2-benzisothiazole 1,1-dioxide (81235-20-3) + benzoic acid (65-85-0,8013-63-6) → S-benzo[d]thiazol-2-yl benzothioate (10220-33-4)

Guidance literature:

With triethylamine; In various solvent(s); at 0 ℃; for 3h;

DOI:10.1055/s-1982-30003

Reference yield: 58.0%

di(benzothiazol-2-yl)disulfide (120-78-5) + benzaldehyde (100-52-7) → S-benzo[d]thiazol-2-yl benzothioate (10220-33-4)

Guidance literature:

With tert.-butylhydroperoxide; In ethyl acetate; at 120 ℃; for 12h; Sealed tube; Inert atmosphere;

DOI:10.1039/c4ob01159g

upstream raw materials:

2-thioxo-3H-1,3-benzothiazole

benzoyl chloride

sodium 2-mercaptobenzothiazole

2-Mercaptobenzothiazole

Downstream raw materials:

benzoic acid tert-butyl ester

N-[(2R,3S)-2-(4-Nitro-benzyl)-4-oxo-oxetan-3-yl]-benzamide

(3S,4R)-3-(benzoylamino)-4-methyl-2-oxetanone