3,4-Dichlorothiophenol

Base Information

• Chemical Name: 3,4-Dichlorothiophenol
• CAS No.: 5858-17-3
• Molecular Formula: C6H4Cl2S
• Molecular Weight: 179.07
• Hs Code.: 29309090
• European Community (EC) Number: 227-485-3
• DSSTox Substance ID: DTXSID80207292
• Nikkaji Number: J208.402C
• Wikidata: Q72468375
• Mol file: 5858-17-3.mol

Synonyms:3,4-dichlorobenzenethiol;3,4-dichlorothiophenol

Chemical Property of 3,4-Dichlorothiophenol

Chemical Property:

• Appearance/Colour: Colorless Liquid
• Vapor Pressure: 0.0259mmHg at 25°C
• Melting Point: 21 °C
• Refractive Index: n20/D 1.623(lit.)
• Boiling Point: 255.6 ºC at 760 mmHg
• PKA: 5.35±0.10(Predicted)
• Flash Point: 113 ºC
• PSA: 38.80000
• Density: 1.421 g/cm³
• LogP: 3.28210
• Sensitive.: Stench
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 177.9410767
• Heavy Atom Count: 9
• Complexity: 97.1

Purity/Quality:

99% ^*data from raw suppliers

3,4-Dichlorothiophenol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T
• Hazard Codes: Xi,T,Xn
• Statements: 36/37/38-41-37/38-22
• Safety Statements: 26-37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=C(C=C1S)Cl)Cl
• Uses: 3,4-Dichlorobenzenethiol was employed as probe for detection of methylating agent production during exposure of N-nitrosodimethylamine to rat liver S-9 preparations. It was used as trapping agent for electrophiles produced in vitro or in vivo. It was used to develop surface-enhanced Raman sensor for detection of biowarfare agent and glucose.

Technology Process of 3,4-Dichlorothiophenol

There total 8 articles about 3,4-Dichlorothiophenol 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:

1,2,4-Trichlorobenzene (120-82-1,63697-18-7) → para-dichlorobenzene (106-46-7,84348-21-0) + 2,5-dichlorbenzenethiol (5858-18-4) + 2,4-dichlorobenzenethiol (1122-41-4) + 3,4-dichlorothiophenol (5858-17-3) + 1,2-dichloro-benzene (95-50-1) + benzene (71-43-2,26181-88-4,54682-86-9,13967-78-7,174973-66-1)

Guidance literature:

With ethanethiol; at 600 ℃; for 0.0136111h; Product distribution;

Reference yield:

[(3,4-Dichloro-phenylsulfanyl)-dimethylamino-methylene]-dimethyl-ammonium; iodide → 3,4-dichlorothiophenol (5858-17-3) + tetramethylurea (632-22-4)

Guidance literature:

at 20 ℃; Rate constant; pH=11;

DOI:10.1002/ardp.19873200304

Reference yield:

3,4-dichlorobenzenesulphochloride → 3,4-dichlorothiophenol (5858-17-3)

Guidance literature:

With sulfuric acid; zinc;

upstream raw materials:

N-acetyl-S-(3,4-dichloro-phenyl)-L-cysteine

m,p-dichloroaniline

3,4-dichlorobenzenesulphonyl chloride

1,2,4-Trichlorobenzene

Downstream raw materials:

para-nitrobenzenethiol

<(3,4-Dichlorophenyl)thio>acetaldehyde

2-(3,4-Dichloro-phenylsulfanylmethyl)-pyridine

2-(3,4-dichloro-phenylsulfanyl)-6,7-difluoro-3-methyl-quinoxaline 1,4-dioxide

Refernces

• 1、 Voronkov, M. G.,Deryagina, E. N.,Sukhomazova, E. N.. "HIGH-TEMPERATURE ORGANIC SYNTHESIS. XXVII. REACTIONS OF ALKANETHIONES WITH THE CHLORINE DERIVATIVES OF BENZENE, THIOPHENE, AND NAPHTHALENE". . p. 755 - 760. Retrieved 2007/10/02.
• 2、 Reddy, D. Bhaskar,Balaji, T.,Reddy, B. Venkataramana. "SYNTHESIS AND CONFIGURATIONAL STUDIES OF ARYL CYCLOPROPYL SULFONES". . p. 297 - 306. Retrieved 2007/10/02.