7-Chloro-2-mercaptobenzothiazole

Base Information

• Chemical Name: 7-Chloro-2-mercaptobenzothiazole
• CAS No.: 1849-73-6
• Molecular Formula: C7H4ClNS2
• Molecular Weight: 201.6964
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID50457585
• Nikkaji Number: J2.186.515J
• ChEMBL ID: CHEMBL4871650
• Mol file: 1849-73-6.mol

Synonyms:1849-73-6;7-CHLORO-2-MERCAPTOBENZOTHIAZOLE;7-Chlorobenzo[d]thiazole-2(3H)-thione;7-Chloro-1,3-benzothiazole-2-thiol;7-CHLOROBENZO[D]THIAZOLE-2-THIOL;7-chloro-3H-1,3-benzothiazole-2-thione;2(3H)-Benzothiazolethione, 7-chloro-;CHEMBL4871650;2(3H)-BENZOTHIAZOLETHIONE,7-CHLORO-;7-Chlorobenzothiazole-2-thiol;7-chloro-benzothiazole-2-thiol;SCHEMBL2749435;DTXSID50457585;VPDPFMGWDPYVEK-UHFFFAOYSA-N;BDBM50570906;MFCD06408879;AKOS015851224;AKOS015900873;AB23783;DS-5925;2(3H)-Benzothiazolethione,7-chloro-(9CI);CS-0043083;7-Chlorobenzo[d]thiazole-2-thiol, AldrichCPR;O11649;7-chloro-2,3-dihydro-1,3-benzothiazole-2-thione;A812913

Chemical Property of 7-Chloro-2-mercaptobenzothiazole

Chemical Property:

• Vapor Pressure: 0.000219mmHg at 25°C
• Melting Point: 245-247 °C
• Refractive Index: 1.785
• Boiling Point: 326.2 °C at 760 mmHg
• PKA: 8.86±0.20(Predicted)
• Flash Point: 151.1 °C
• PSA: 79.93000
• Density: 1.6 g/cm³
• LogP: 3.23840
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 200.9473692
• Heavy Atom Count: 11
• Complexity: 185

Purity/Quality:

97% ^*data from raw suppliers

7-Chlorobenzo[d]thiazole-2(3H)-thione ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C(=C1)Cl)SC(=S)N2
• Uses: 7-Chlorobenzo[d]thiazole-2(3H)-thione is a useful reactant for the chlorination of 2-?mercaptobenzothiazoles using sulfuryl chloride?/water.

Technology Process of 7-Chloro-2-mercaptobenzothiazole

There total 10 articles about 7-Chloro-2-mercaptobenzothiazole 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: 100.0%

→ 2-mercapto-7-chlorobenzothiazole (1849-73-6)

Guidance literature:

Reference yield: 89.0%

potassium ethyl xanthogenate (140-89-6) + 2,3-dichloroaniline (608-27-5) → 2-mercapto-7-chlorobenzothiazole (1849-73-6)

Guidance literature:

In N,N-dimethyl-formamide; at 150 ℃; for 4h;

DOI:10.1021/jm051146h

Reference yield: 88.0%

potassium ethyl xanthogenate (140-89-6) + 2,3-dichloroaniline (608-27-5) → 7-chloro-1,3-benzothiazole-2(3H)-thione (1849-73-6)

Guidance literature:

In N,N-dimethyl-formamide; for 18h; Heating;

DOI:10.1021/jo049056s

upstream raw materials:

ethylxanthogenate

2,3-dichloroaniline

potassium ethyl xanthogenate

1,2-Dichloro-3-nitrobenzene

Downstream raw materials:

7-chloro-2-methylsulfanyl-benzothiazole

2,7-dichloro-1,3-benzothiazole

2-amino-5-chlorobenzenethiol

7-chloro-1,3-benzothiazol-2-amine