(4-Chlorophenyl)methyl diethylcarbamodithioate

Base Information

• Chemical Name: (4-Chlorophenyl)methyl diethylcarbamodithioate
• CAS No.: 722-20-3
• Molecular Formula: C12H16ClNS2
• Molecular Weight: 273.851
• DSSTox Substance ID: DTXSID00517320
• Nikkaji Number: J829.049K
• Wikidata: Q82379264
• Mol file: 722-20-3.mol

Synonyms:722-20-3;(4-Chlorophenyl)methyl diethylcarbamodithioate;DTXSID00517320;S-4-chlorobenzyl diethyldithiocarbamate

Chemical Property of (4-Chlorophenyl)methyl diethylcarbamodithioate

Chemical Property:

• XLogP3: 4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 273.0412696
• Heavy Atom Count: 16
• Complexity: 211

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCN(CC)C(=S)SCC1=CC=C(C=C1)Cl

Technology Process of (4-Chlorophenyl)methyl diethylcarbamodithioate

There total 3 articles about (4-Chlorophenyl)methyl diethylcarbamodithioate 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: 80.0%

carbon disulfide (75-15-0,12122-00-8) + para-chlorotoluene (106-43-4) + diethylamine (109-89-7) → S-[(4-chlorophenyl)methyl]diethylcarbamothioate (722-20-3)

Guidance literature:

para-chlorotoluene; With tert.-butylhydroperoxide; N-Bromosuccinimide; In neat (no solvent); at 80 ℃; for 2h;

carbon disulfide; diethylamine; In neat (no solvent); at 20 ℃; for 5h; Temperature;

DOI:10.1016/j.tet.2014.04.041

Reference yield: 65.0%

disulfiram (97-77-8) + 1-Chloro-4-(chloromethyl)benzene (104-83-6) → S-[(4-chlorophenyl)methyl]diethylcarbamothioate (722-20-3)

Guidance literature:

With potassium carbonate; In water; at 100 ℃; for 3h; Sealed tube; Green chemistry;

DOI:10.1002/ejoc.201801520

Reference yield:

para-Chlorobenzyl alcohol (873-76-7) → S-[(4-chlorophenyl)methyl]diethylcarbamothioate (722-20-3)

Guidance literature:

Multi-step reaction with 2 steps

1: CH₂Cl₂ / 0.25 h / 20 °C

2: acetonitrile / 0.08 h / 25 °C

In dichloromethane; acetonitrile; 1: Acylation / 2: Substitution;

upstream raw materials:

para-Chlorobenzyl alcohol

carbon disulfide

para-chlorotoluene

diethylamine