4-Phenyl-1,3-dithiolane-2-thione

Base Information

• Chemical Name: 4-Phenyl-1,3-dithiolane-2-thione
• CAS No.: 3489-31-4
• Molecular Formula: C9H8S3
• Molecular Weight: 212.361
• NSC Number: 98704
• DSSTox Substance ID: DTXSID80294920
• Nikkaji Number: J1.230.275D
• Mol file: 3489-31-4.mol

Synonyms:4-phenyl-1,3-dithiolane-2-thione;3489-31-4;4-phenyl-1,3-dithiolane-thione;NSC98704;SCHEMBL1203394;DTXSID80294920;UNAVLWYSWPISLX-UHFFFAOYSA-N;NSC-98704

Chemical Property of 4-Phenyl-1,3-dithiolane-2-thione

Chemical Property:

• Vapor Pressure: 1.87E-06mmHg at 25°C
• Boiling Point: 406.8°C at 760 mmHg
• Flash Point: 199.8°C
• Density: 1.37g/cm³
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 211.97881378
• Heavy Atom Count: 12
• Complexity: 173

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1C(SC(=S)S1)C2=CC=CC=C2

Technology Process of 4-Phenyl-1,3-dithiolane-2-thione

There total 11 articles about 4-Phenyl-1,3-dithiolane-2-thione 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: 96.0%

styrene oxide (96-09-3) + carbon disulfide (75-15-0,12122-00-8) → 4-phenyl-1,3-dithiolane-2-thione (3489-31-4)

Guidance literature:

With 1-n-butyl-3-methylimidazolim bromide; potassium hydroxide; lithium bromide; In neat (no solvent); at 70 ℃; for 24h; chemoselective reaction;

DOI:10.1016/j.tet.2017.08.009

Reference yield: 91.0%

styrenesulfide (1498-99-3) + carbon disulfide (75-15-0,12122-00-8) → 4-phenyl-1,3-dithiolane-2-thione (3489-31-4)

Guidance literature:

triethylamine; at 100 ℃; for 20h; under 5884060 Torr;

DOI:10.1246/bcsj.60.727

Reference yield: 78.0%

(1,2-dibromoethyl)benzene (102921-26-6,93-52-7) → styrene (100-42-5,25038-60-2,25247-68-1,28213-80-1,28325-75-9,79637-11-9,9003-53-6) + 4-phenyl-1,3-dithiolane-2-thione (3489-31-4)

Guidance literature:

Aliquat 336; In water; benzene; at 50 ℃; for 1h;

DOI:10.1246/bcsj.62.2739

upstream raw materials:

styrene oxide

carbon disulfide

tetrachloromethane

(1,2-dibromovinyl)benzene

Downstream raw materials:

styrene

4,5-bis(methoxycarbonyl)-1,3-dithiole-2-thione

Trithiocarbonic acid methyl ester 1-phenyl-vinyl ester

Trithiocarbonic acid methyl ester (E)-styryl ester

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