1,3-Benzenedithiol

Base Information

• Chemical Name: 1,3-Benzenedithiol
• CAS No.: 626-04-0
• Molecular Formula: C6H6S2
• Molecular Weight: 142.246
• Hs Code.: 2930909090
• European Community (EC) Number: 210-925-3
• DSSTox Substance ID: DTXSID301031564
• Nikkaji Number: J79.766I
• Mol file: 626-04-0.mol

Synonyms:1,3-benzenedithiol;1,4-benzenedithiol;benzene-1,4-dithiolate

Chemical Property of 1,3-Benzenedithiol

Chemical Property:

• Appearance/Colour: colorless liquid or white solid
• Vapor Pressure: 0.0477mmHg at 25°C
• Melting Point: 24-25 °C
• Refractive Index: 1.665
• Boiling Point: 244.3 °C at 760 mmHg
• PKA: 5.84±0.10(Predicted)
• Flash Point: 112.7 °C
• PSA: 77.60000
• Density: 1.24 g/cm³
• LogP: 2.26400
• Sensitive.: Air Sensitive
• Solubility.: Miscible with acetonitrile.
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 141.99109254
• Heavy Atom Count: 8
• Complexity: 64.9

Purity/Quality:

98%,99%, ^*data from raw suppliers

1,3-Benzenedithiol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 37/38-41
• Safety Statements: 26-39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)S)S
• Uses: 1,3-Benzenedithiol is used to improve power conversion efficiency in cadmium selenide nanorods/poly(3-hexylthiophene) hybrid solar cells. It acts as an intermediate as well as involved in the preparation of 1,3-bis(-styrylthio)-benzol.

Technology Process of 1,3-Benzenedithiol

There total 11 articles about 1,3-Benzenedithiol 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: 98.5%

1,3-Bis-(dimethylcarbamoylthio)-benzol (50667-85-1) → 3-mercaptothiophenol (626-04-0)

Guidance literature:

With potassium hydroxide; In ethylene glycol; for 1h; Heating;

Reference yield:

→ 3-mercaptothiophenol (626-04-0)

Guidance literature:

With sulfuric acid; durch elektrolytische Reduktion;

Reference yield:

1,3-Dichlorobenzene (541-73-1) → 3-mercaptothiophenol (626-04-0)

Guidance literature:

With sodium isopropanethiolate; sodium; Yield given. Multistep reaction; 1.) HMPA, 2.) 100 deg C;

DOI:10.1021/jo00328a016

upstream raw materials:

3-aminobenzenesulfonic acid

1,3-bis-trichloromethylsulfanyl-benzene

aniline

1,3-Bis-(dimethylcarbamoylthio)-benzol

Downstream raw materials:

3,3'-m-phenylenedimercapto-di-propionic acid

1,3-bis-ethylsulfanyl-benzene

1,3-bis-(2,2-dimethoxy-ethylsulfanyl)-benzene

5,5'-dinitro-2,2'-m-phenylenedimercapto-di-benzoic acid