Benzothiazole, 2-[(4-chlorophenyl)thio]-

Base Information

• Chemical Name: Benzothiazole, 2-[(4-chlorophenyl)thio]-
• CAS No.: 39544-83-7
• Molecular Formula: C13H8ClNS2
• Molecular Weight: 277.798
• DSSTox Substance ID: DTXSID90358507
• Nikkaji Number: J3.231.179B
• Wikidata: Q82139126
• ChEMBL ID: CHEMBL4073101
• Mol file: 39544-83-7.mol

Synonyms:Benzothiazole, 2-[(4-chlorophenyl)thio]-;39544-83-7;2-(4-chlorophenyl)sulfanyl-1,3-benzothiazole;1,3-benzothiazol-2-yl 4-chlorophenyl sulfide;CHEMBL4073101;SCHEMBL11333963;DTXSID90358507;AI-204/31680050

Chemical Property of Benzothiazole, 2-[(4-chlorophenyl)thio]-

Chemical Property:

• PSA: 66.43000
• LogP: 5.10090
• XLogP3: 5.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 276.9786693
• Heavy Atom Count: 17
• Complexity: 256

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)N=C(S2)SC3=CC=C(C=C3)Cl

Technology Process of Benzothiazole, 2-[(4-chlorophenyl)thio]-

There total 13 articles about Benzothiazole, 2-[(4-chlorophenyl)thio]- 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: 93.0%

1-Chloro-4-iodobenzene (637-87-6) + 2-Mercaptobenzothiazole (149-30-4,118090-09-8) → 2-[(4′-chlorophenyl)thio]benzothiazole (39544-83-7)

Guidance literature:

With 1-(4-nitrophenyl)-3-N,N-dimethylamino-2-propen-1-one; copper(II) acetate monohydrate; caesium carbonate; In dimethyl sulfoxide; at 100 ℃; for 12h;

DOI:10.1039/c4ra07187e

Reference yield: 92.0%

4-chlorophenyl 1H-benzo[d][1,2,3]triazole-1-carbodithioate (919867-38-2) → 2-[(4′-chlorophenyl)thio]benzothiazole (39544-83-7)

Guidance literature:

With 2,2'-azobis(isobutyronitrile); tris-(trimethylsilyl)silane; In toluene; at 110 ℃; for 0.333333h; Time; Inert atmosphere;

DOI:10.1021/jo4024107

Reference yield: 92.0%

di-(4-chlorophenyl)iodonium chloride (34220-01-4) + 2-Mercaptobenzothiazole (149-30-4,118090-09-8) → 2-[(4′-chlorophenyl)thio]benzothiazole (39544-83-7)

Guidance literature:

With 1-butyl-3-methylimidazolium Tetrafluoroborate; at 60 ℃;

upstream raw materials:

di-(4-chlorophenyl)iodonium chloride

2-Mercaptobenzothiazole

1,3-Benzothiazole

α-(p-chlorophenylthio)isobutyrophenone

Downstream raw materials:

4-chlorophenyl diethyldithiophosphinate

p-chlorophenyl dimethyldithiophosphinate