1,2-Benzenedithiol

Base Information

• Chemical Name: 1,2-Benzenedithiol
• CAS No.: 17534-15-5
• Molecular Formula: C6H6S2
• Molecular Weight: 142.246
• Hs Code.: 29309099
• European Community (EC) Number: 241-530-4
• NSC Number: 623558
• UNII: F7M2QCZ9RB
• DSSTox Substance ID: DTXSID20871274
• Nikkaji Number: J82.636G
• Wikipedia: Benzene-1,2-dithiol
• Wikidata: Q13423006
• ChEMBL ID: CHEMBL1998992
• Mol file: 17534-15-5.mol

Synonyms:1,2-benzenedithiol

Chemical Property of 1,2-Benzenedithiol

Chemical Property:

• Appearance/Colour: clear light yellow liquid after melting
• Vapor Pressure: 0.0624mmHg at 25°C
• Melting Point: 22-24 °C(lit.)
• Refractive Index: 1.6565-1.6585
• Boiling Point: 239.3 °C at 760 mmHg
• PKA: 5.90±0.43(Predicted)
• Flash Point: 108.6 °C
• PSA: 77.60000
• Density: 1.24 g/cm³
• LogP: 2.26400
• Storage Temp.: 2-8°C
• Sensitive.: Air Sensitive
• Solubility.: water: slightly soluble
• Water Solubility.: Soluble in water, benzene, ethanol, diethyl ether, ethyl acetate.
• 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: 62.9

Purity/Quality:

99%, ^*data from raw suppliers

1,2-Benzenedithiol(>85%) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 37/39-26

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Thiols
• Canonical SMILES: C1=CC=C(C(=C1)S)S
• General Description: 1,2-Benzenedithiol (also known as o-benzenedithiol or 1,2-dimercaptobenzene) serves as a key ligand in the synthesis of organotin and organolead dithiolate complexes, contributing to the study of their coordination chemistry. Spectroscopic analyses of these derivatives reveal structural variations, such as pentacoordination in certain tin complexes (e.g., R2SnTDT) and tetracoordination in others (e.g., R2SnS2R'), with monomeric behavior observed in solution. 1,2-Benzenedithiol's role underscores its utility in exploring metal-dithiolate interactions and their structural properties.

Technology Process of 1,2-Benzenedithiol

There total 26 articles about 1,2-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: 96.0%

1,2-bis(ethylthio)benzene (85609-04-7) → Benzene-1,2-dithiol (17534-15-5)

Guidance literature:

1,2-bis(ethylthio)benzene; With naphthalene; sodium; In tetrahydrofuran; at 20 ℃; for 12h;

With hydrogenchloride; In tetrahydrofuran; for 0.5h;

Reference yield: 65.0%

thiophenol (108-98-5) → Benzene-1,2-dithiol (17534-15-5)

Guidance literature:

thiophenol; With n-butyllithium; N,N,N,N,-tetramethylethylenediamine; In hexane; at 0 - 20 ℃; for 13h; Inert atmosphere;

With sulfur; In hexane; at -20 - 20 ℃; for 14h;

With hydrogenchloride; In hexane; water; pH=2;

Reference yield: 60.0%

2-thioxo-1,3-benzodithiole (934-36-1) → Benzene-1,2-dithiol (17534-15-5)

Guidance literature:

With lithium aluminium tetrahydride; In tetrahydrofuran; at 110 ℃;

upstream raw materials:

1,2-Bis(butylthio)benzene

1,2-benzenedisulfonyl dichloride

4-bromo-1,2-benzenedithiol

1,2-bis(ethylthio)benzene

Downstream raw materials:

1,2-bis-acetylsulfanyl-benzene

2-phenylbenzo--1,3-dithiolane

4-Benzo[1,3]dithiol-2-yl-phenol

2-(4-metoxyphenyl)benzo[d][1,3]dithiole

Refernces

INVESTIGATIONS ON ORGANOTIN, ORGANOLEAD, LEAD(IV), AND LEAD(II) DITHIOLATES

10.1016/0022-328X(85)80147-9

The research aimed to investigate the synthesis and characterization of organotin and organolead derivatives of aromatic dithiols, focusing on compounds such as bis(triorganometal) 1,2-dithiolates and diorganometal 1,2-dithiolates with metals like tin (Sn) and lead (Pb). The study sought to expand the limited knowledge on these derivatives and provide a deeper understanding of their coordination chemistry. The researchers synthesized various organometal dithiolates using different aromatic dithiols, such as toluene-dithiol-3,4 (H2TDT), 1,2-dimercaptobenzene (H2DMB), and 1,2-dimethyl-4,5-bis(mercaptomethyl)benzene (H2DBB), among others. The conclusions drawn from the vibrational, 'H NMR, and M?ssbauer spectroscopic data indicated that tin in R2SnTDT exhibited pentacoordination, while tin in R2SnS2R' and (R2Sn)2S2R' showed tetracoordination in the solid state. The soluble compounds were found to be monomeric in solution, and the coupling constants for the methyltin compounds suggested tetracoordination in solution.

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