Carbamothioic acid, S-[(4-chlorophenyl)methyl] ester

Base Information

• Chemical Name: Carbamothioic acid, S-[(4-chlorophenyl)methyl] ester
• CAS No.: 64917-79-9
• Molecular Formula: C8H8ClNOS
• Molecular Weight: 201.677
• DSSTox Substance ID: DTXSID20464362
• Nikkaji Number: J1.898.428H
• Wikidata: Q82289649

Synonyms:Carbamothioic acid, S-[(4-chlorophenyl)methyl] ester;64917-79-9;SCHEMBL6689595;DTXSID20464362

Chemical Property of Carbamothioic acid, S-[(4-chlorophenyl)methyl] ester

Chemical Property:

• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 201.0015127
• Heavy Atom Count: 12
• Complexity: 157

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1CSC(=O)N)Cl

Technology Process of Carbamothioic acid, S-[(4-chlorophenyl)methyl] ester

There total 3 articles about Carbamothioic acid, S-[(4-chlorophenyl)methyl] ester 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: 99.0%

trichlorothioacetic acid S-(4-chlorobenzyl) ester (534572-34-4) → thiocarbamic acid S-(4-chlorobenzyl) ester (64917-79-9)

Guidance literature:

With ammonium hydroxide; In methanol; water; at 60 ℃; for 24h;

DOI:10.1021/jo026813i

Reference yield:

(4-chlorophenyl)methanethiol (6258-66-8) → thiocarbamic acid S-(4-chlorobenzyl) ester (64917-79-9)

Guidance literature:

Multi-step reaction with 2 steps

1: 100 percent / 2 h

2: 99 percent / ammonium hydroxide / methanol; H₂O / 24 h / 60 °C

With ammonium hydroxide; In methanol; water;

DOI:10.1021/jo026813i

Reference yield:

→ thiocarbamic acid S-(4-chlorobenzyl) ester (64917-79-9)

Guidance literature:

NH3, Cl-CO-S-CH2-C6H4-Cl(p);

upstream raw materials:

trichlorothioacetic acid S-(4-chlorobenzyl) ester

(4-chlorophenyl)methanethiol

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