5858-17-3

Basic information

• Product Name: 3,4-DICHLOROTHIOPHENOL
• Synonyms: 3,4-DICHLOROTHIOPHENOL;3,4-DICHLOROPHENYLMERCAPTAN;3,4-DICHLOROBENZENETHIOL;3,4-Dichlorothiophenol,97%;3,4-Dichloro;3,4-Dichlorothiophenol 98%;3,4-DICHLOROTHIOPHENOL / 3,4-DICHLOROBENZENETHIOL;3,4-Dichlorobenzene-1-thiol
• CAS NO: 5858-17-3
• Molecular Formula: C₆H₄Cl₂S
• Molecular Weight: 179.07
• EINECS: 227-485-3
• Product Categories: Phenol&Thiophenol&Mercaptan;Phenoles and thiophenoles;Organic Building Blocks;Sulfur Compounds;Thiols/Mercaptans;Building Blocks;Chemical Synthesis;Organic Building Blocks;Sulfur Compounds
• Mol File: 5858-17-3.mol
• Article Data: 6

Chemical Properties

• Melting Point: 21 °C
• Boiling Point: 119-120 °C10 mm Hg(lit.)
• Flash Point: >230 °F
• Appearance: Cloudy colorless to yellow or white to yellow/Liquid or Low Melting Solid
• Density: 1.407 g/mL at 25 °C(lit.)
• Vapor Pressure: 0.0259mmHg at 25°C
• Refractive Index: n20/D 1.623(lit.)
• PKA: 5.35±0.10(Predicted)
• Sensitive: Stench
• BRN: 2042869
• CAS DataBase Reference: 3,4-DICHLOROTHIOPHENOL(CAS DataBase Reference)
• NIST Chemistry Reference: 3,4-DICHLOROTHIOPHENOL(5858-17-3)
• EPA Substance Registry System: 3,4-DICHLOROTHIOPHENOL(5858-17-3)

Safety Data

• Hazard Codes: Xi,T,Xn
• Statements: 36/37/38-41-37/38-22
• Safety Statements: 26-37/39
• RIDADR: UN 2810 6.1/PG 3
• WGK Germany: 3
• HazardClass: IRRITANT, STENCH
• PackingGroup: II
• Hazardous Substances Data: 5858-17-3(Hazardous Substances Data)

Usage

Description

3,4-Dichlorothiophenol is an organic compound with the chemical formula C6H4Cl2S. It is a colorless liquid and is known for its various applications in different industries.

Uses

Used in Chemical Research:
3,4-Dichlorothiophenol is used as a probe for the detection of methylating agent production during the exposure of N-nitrosodimethylamine to rat liver S-9 preparations. This application is crucial in understanding the chemical reactions and potential hazards associated with certain substances.
Used in Pharmaceutical Industry:
In the pharmaceutical industry, 3,4-dichlorothiophenol serves as a trapping agent for electrophiles produced in vitro or in vivo. This helps in the study and development of new drugs and therapies.
Used in Environmental Monitoring:
3,4-Dichlorothiophenol is used in the development of surface-enhanced Raman sensors for the detection of biowarfare agents and glucose. This application plays a vital role in ensuring the safety and security of the environment and public health.
Used in Analytical Chemistry:
3,4-Dichlorothiophenol is also employed in analytical chemistry for the detection and analysis of various chemical compounds, contributing to the advancement of chemical research and understanding.

InChI:InChI=1/C6H4Cl2S/c7-5-2-1-4(9)3-6(5)8/h1-3,9H

Upstream product

• 120-82-1 1,2,4-Trichlorobenzene 
• 98-31-7 3,4-dichlorobenzenesulphonyl chloride 
• 95-76-1 m,p-dichloroaniline 
• 13443-69-1 N-acetyl-S-(3,4-dichloro-phenyl)-L-cysteine 

Downstream Products

• 21248-51-1 [(3,4-dichlorophenyl)thio]acetic acid 
• 17114-57-7 5-(3,4-dichloro-phenylsulfanyl)-4-methyl-thiazol-2-ylamine 
• 55251-69-9 <(3,4-Dichlorophenyl)thio>acetaldehyde 
• 123751-53-1 2-Chloro-1-(3,4-dichloro-phenylsulfanyl)-ethanol 
• 72856-88-3 chloromethyl 3,4-dichlorophenyl sulfide 
• 685904-82-9 C₁₈H₁₇Cl₂NO₃S 
• 685904-89-6 C₁₈H₂₁Cl₂NO₂SSi 
• 685905-00-4 C₁₆H₁₅Cl₂NO₄S 
• 81851-05-0 2-(((3,4-dichlorophenyl)thio)methyl)pyridine, hydrochloride 
• 75588-13-5 6-[3-(3,4-dichlorophenyl-mercapto)-2-hydroxy-propoxy]-3,4-dihydro-carbostyril 
• 75588-14-6 6-[3-(3,4-Dichlorophenyl-sulfinyl)-2-hydroxy-propoxy]-3,4-dihydro-carbostyril 
• 75589-09-2 6-[5-(3,4-dichlorophenyl-mercapto)-pentoxy]-3,4-dihydro-carbostyril 
• 81118-23-2 3-(3,4-Dichlorophenylthio)-5-nitrophthalic acid N-methylimide 

Relevant articles and documents

S-Aryl(tetramethyl)isothiouronium salts as potential antimicrobial agents, II

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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.

Cephalosporin displacement reaction

The present invention is directed to a process for the displacement of the acetoxy group of a cephalosporanic acid by a sulfur nucleophile, in an organic solvent and under essentially anhydrous conditions.