S-(4-Chlorophenyl) dimethylcarbamothioate

Base Information

• Chemical Name: S-(4-Chlorophenyl) dimethylcarbamothioate
• CAS No.: 7304-69-0
• Molecular Formula: C9H10ClNOS
• Molecular Weight: 215.703
• ChEMBL ID: CHEMBL2288459
• DSSTox Substance ID: DTXSID50559851
• Nikkaji Number: J1.208.687C
• Wikidata: Q82442716
• Mol file: 7304-69-0.mol

Synonyms:7304-69-0;S-(4-Chlorophenyl) dimethylcarbamothioate;CHEMBL2288459;SCHEMBL11226102;DTXSID50559851;S-(4-chlorophenyl) dimethylthiocarbamate

Chemical Property of S-(4-Chlorophenyl) dimethylcarbamothioate

Chemical Property:

• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 215.0171628
• Heavy Atom Count: 13
• Complexity: 179

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN(C)C(=O)SC1=CC=C(C=C1)Cl

Technology Process of S-(4-Chlorophenyl) dimethylcarbamothioate

There total 8 articles about S-(4-Chlorophenyl) dimethylcarbamothioate 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: 83.0%

N,N-Dimethyl-p-chlorobenzolsulfenamid (24398-19-4) + carbon monoxide (201230-82-2) → 4-chlorophenyl-S-(N,N-dimethylthiocarbamate) (7304-69-0)

Guidance literature:

With tetrakis(triphenylphosphine) palladium⁽⁰⁾; In pyridine; at 80 ℃; for 2h; under 14701.2 Torr;

DOI:10.1021/jo9823137

Reference yield: 83.0%

S-(4-chlorophenyl)benzene thiosulfonate (1213-40-7) + N,N-dimethyl-formamide (68-12-2,33513-42-7) → 4-chlorophenyl-S-(N,N-dimethylthiocarbamate) (7304-69-0)

Guidance literature:

With tert.-butylhydroperoxide; rhodamine B; In water; at 20 ℃; for 12h; Irradiation; Inert atmosphere;

DOI:10.1039/d1ob01592c

Reference yield: 83.0%

4-chlorophenyl-O-(N,N-dimethylthiocarbamate) (10345-52-5) → 4-chlorophenyl-S-(N,N-dimethylthiocarbamate) (7304-69-0)

Guidance literature:

In 1-methyl-pyrrolidin-2-one; at 250 ℃; for 2h; Microwave irradiation;

DOI:10.1021/op200090k

upstream raw materials:

4-chlorophenyl-O-(N,N-dimethylthiocarbamate)

p-Chlorothiophenol

N,N-Dimethylcarbamoyl chloride

N,N-Dimethyl-p-chlorobenzolsulfenamid

Downstream raw materials:

p-Chlorothiophenol

N,N-Dimethyl-<4-chlor-benzolsulfonyl>-formamid

Refernces

• 1、 Roesel, Arend F.,Ugandi, Mihkel,Huyen, Nguyen Thi Thu,Májek, Michal,Broese, Timo,Roemelt, Michael,Francke, Robert. "Electrochemically Catalyzed Newman-Kwart Rearrangement: Mechanism, Structure-Reactivity Relationship, and Parallels to Photoredox Catalysis". . p. 8029 - 8044. Retrieved 2020/07/25.
• 2、 Obermayer, David,Damm, Markus,Kappe, C. Oliver. "Simulating microwave chemistry in a resistance-heated autoclave made of semiconducting silicon carbide ceramic". supporting information. p. 15827 - 15830. Retrieved 2014/04/03.