Phenyl 2,4,6-trimethylbenzenecarbodithioate

Base Information

• Chemical Name: Phenyl 2,4,6-trimethylbenzenecarbodithioate
• CAS No.: 20876-79-3
• Molecular Formula: C16H16S2
• Molecular Weight: 272.42800
• DSSTox Substance ID: DTXSID00355704
• Wikidata: Q82134742
• Mol file: 20876-79-3.mol

Synonyms:phenyl 2,4,6-trimethylbenzenecarbodithioate;20876-79-3;DTXSID00355704;AB-131/40897068

Chemical Property of Phenyl 2,4,6-trimethylbenzenecarbodithioate

Chemical Property:

• PSA: 57.39000
• LogP: 5.07960
• XLogP3: 5.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 272.06934286
• Heavy Atom Count: 18
• Complexity: 269

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=C(C(=C1)C)C(=S)SC2=CC=CC=C2)C

Technology Process of Phenyl 2,4,6-trimethylbenzenecarbodithioate

There total 2 articles about Phenyl 2,4,6-trimethylbenzenecarbodithioate 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: 95.0%

Mesityl(phenylthio)sulfin (31143-37-0,33110-89-3,78594-06-6) → 2,4,6-Trimethyl-dithio-benzoesaeure-phenylester (20876-79-3)

Guidance literature:

With phosphorus(V) oxybromide; In dichloromethane; at 25 ℃; for 3h;

DOI:10.1055/s-1981-29423

Reference yield:

phenyl chlorodithioformate (16911-89-0) + 1,3,5-trimethyl-benzene (108-67-8) → 2,4,6-Trimethyl-dithio-benzoesaeure-phenylester (20876-79-3)

Guidance literature:

Multistep reaction; (i) AlCl₃, ClCH₂CH₂Cl, (ii) aq. NaHCO₃;

Reference yield:

2,4,6-Trimethyl-dithio-benzoesaeure-phenylester (20876-79-3) → Mesityl(phenylthio)sulfin (31143-37-0,33110-89-3,78594-06-6)

Guidance literature:

With pyridine; water; chlorine;

upstream raw materials:

phenyl chlorodithioformate

1,3,5-trimethyl-benzene

Mesityl(phenylthio)sulfin

Downstream raw materials:

Mesityl(phenylthio)sulfin

S-phenyl 2,4,6-trimethylthiobenzoate

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