58593-78-5

Basic information

• Product Name: 4-CHLORO-1,3-BENZENEDITHIOL
• Synonyms: 4-CHLORO-1,3-BENZENEDITHIOL;4-CHLORO-M-BENZENEDITHIOL;1,3-Benzenedithiol, 4-chloro-;4-chlorobenzene-1,3-dithiol;4-CHLORO-1 3-BENZENEDITHIOL 98%;4-Chloro-1,3-benzenedithiole;4-Chlorobenzene-1,3-bisthiol
• CAS NO: 58593-78-5
• Molecular Formula: C₆H₅ClS₂
• Molecular Weight: 176.69
• EINECS: 261-348-9
• Mol File: 58593-78-5.mol
• Article Data: 1

Chemical Properties

• Melting Point: 31°C
• Boiling Point: 145-146 °C/13 mmHg(lit.)
• Flash Point: 113 °C
• Appearance: /solid
• Density: 1.393 g/mL at 25 °C(lit.)
• Vapor Pressure: 0.00488mmHg at 25°C
• Refractive Index: n20/D 1.6704(lit.)
• CAS DataBase Reference: 4-CHLORO-1,3-BENZENEDITHIOL(CAS DataBase Reference)
• NIST Chemistry Reference: 4-CHLORO-1,3-BENZENEDITHIOL(58593-78-5)
• EPA Substance Registry System: 4-CHLORO-1,3-BENZENEDITHIOL(58593-78-5)

Safety Data

• RIDADR: UN 2810 6.1/PG 3
• Hazardous Substances Data: 58593-78-5(Hazardous Substances Data)

Usage

General Description

4-Chloro-1,3-benzenedithiol is a chemical compound with the formula C6H4ClS2. This colorless to light yellow substance belongs to the class of organic compounds known as benzenoids. It's primarily used in chemical synthesis and research. The presence of sulfur atoms in its molecular structure makes it capable of forming strong metallic bonds, thus it might be used in creating metal organic frameworks and ligands. While there is minimal data available on its toxicity or harmful effects on human and environmental health, as a general rule, caution should always be used when handling chemicals. Overexposure or incorrect handling could lead to health risks.

InChI:InChI=1/C6H5ClS2/c7-5-2-1-4(8)3-6(5)9/h1-3,8-9H/p-2

Upstream product

• 5131-60-2 4-chloro-1,3-phenylenediamine 
• 2891-17-0 4-chloro-1,3-benzenedisulfonyl dichloride 

Downstream Products

• 860687-79-2 1-chloro-2,4-bis-(2,2-dimethoxy-ethylsulfanyl)-benzene 
• 78987-58-3 1-chloro-2,4-bis-methylsulfanyl-benzene 
• 95151-68-1 ((C₆H₅)3Sn)2C₆H₃ClS₂ 
• 95151-73-8 {((C₂H₅)3Pb)2C₆H₃ClS₂} 
• 95183-09-8 ((CH₃)3Pb)2C₆H₃ClS₂ 
• 95151-77-2 {((C₆H₅)3Pb)2C₆H₃ClS₂} 
• 95151-75-0 {(C₆H₅)2Pb(C₆H₃ClS₂)}2 
• 95151-66-9 ((CH₃)3Sn)2C₆H₃ClS₂ 
• 211-02-9 Benzo<1,2-b:3,4-b'>dithiophen 
• 79520-58-4 5-[2-Chloro-5-(4-methoxycarbonyl-4-methyl-pentylsulfanyl)-phenylsulfanyl]-2,2-dimethyl-pentanoic acid methyl ester 
• 5172-57-6 1-Chloro-2,4-bis-trifluoromethylsulfanyl-benzene 

Relevant articles and documents

An increased internal rotational barrier in thiophenol caused by meta substituents

The twofold internal barriers to rotation about the C-S bond in 3,5-diX-thiophenols were determined in solution from long-range spin-spin coupling constants.They are 3.4, 4.85, 5.3, 6.45, and 7.25 +/- 10percent kJ/mol for X = H, CH3, OCH3, F, and Cl, respectively.In 3,5-dichloro-4-hydroxythiophenol, V2 is -0.8 kJ/mol as compared to -1.9 kJ/mol in 4-methoxythiophenol.The para substituent here dominates.The observed barriers are in rough agreement with arguments based on perturbation molecular orbital theory and with MO calculations of changes in the barrier caused by substituents.The computed values appear as nearly pure twofold barriers with very small fourfold components.