1,4-Benzenedithiol

Base Information

• Chemical Name: 1,4-Benzenedithiol
• CAS No.: 624-39-5
• Molecular Formula: C6H6 S2
• Molecular Weight: 142.246
• Hs Code.: 2930909090
• European Community (EC) Number: 677-344-9
• DSSTox Substance ID: DTXSID80405615
• Nikkaji Number: J6.850K
• Wikidata: Q72445075
• Mol file: 624-39-5.mol

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

Chemical Property of 1,4-Benzenedithiol

Chemical Property:

• Appearance/Colour: white to light yellow solid
• Vapor Pressure: 0.0506mmHg at 25°C
• Melting Point: 90°C
• Boiling Point: 243.3 °C at 760 mmHg
• PKA: 5.92±0.10(Predicted)
• Flash Point: 111.8 °C
• PSA: 77.60000
• Density: 1.240±0.06 g/cm3(Predicted)
• LogP: 2.26400
• Storage Temp.: 2-8°C
• Sensitive.: Air Sensitive
• Water Solubility.: Soluble in water.
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 141.99109254
• Heavy Atom Count: 8
• Complexity: 54.9

Purity/Quality:

99.9% ^*data from raw suppliers

1,4-Benzenedithiol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.; R36/38:Irritating to eyes and skin.
• Hazard Codes: R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.; R36/38:Irritating to eyes and skin.
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1S)S
• Uses: 1,4-Benzenedithiol is used in single molecule junctions in electronic devices. It is also used to treat silver nano particles and in the preparation of gold electrodes. It finds an application in nanomaterial synthesis and in self-assembled monolayer. This molecule can be used in single molecule junctions in electronic devices. It has also shown use in nanomaterial synthesis.

Technology Process of 1,4-Benzenedithiol

There total 26 articles about 1,4-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: 86.0%

4-methylsulfanyl-thiophenol (1122-97-0) → benzene-1,4-dithiol (624-39-5)

Guidance literature:

With sodium; In ammonia; for 0.333333h;

DOI:10.1021/j100123a025

Reference yield: 70.0%

hydroquinone (123-31-9,8027-02-9) → benzene-1,4-dithiol (624-39-5)

Guidance literature:

hydroquinone; With sodium sulfide; sodium hydrogencarbonate; In methanol; at 20 ℃; for 12h;

With hydrogenchloride; In methanol; water; Reagent/catalyst;

Reference yield: 67.0%

1,4-Bisbenzene (70398-85-5) → benzene-1,4-dithiol (624-39-5)

Guidance literature:

With sodium; In N,N-dimethyl acetamide; at 100 ℃; for 8h; Glovebox; Inert atmosphere;

DOI:10.1021/jacs.8b12339

upstream raw materials:

bis(4-aminophenyl)disulfide

1,4-Bis(ethylthio)benzene

1,4-dithiocyanatobenzene

1,4-bis-trichloromethylsulfanyl-benzene

Downstream raw materials:

1,4-bis(4-nitrophenylsulfenyl)benzene

1,4-bis-(3-dimethylamino-propylsulfanyl)-benzene

1,4-Bis(methylthio)benzene

1,4-Bis(allylthio)benzol