[(Chloroethynyl)sulfanyl]benzene

Base Information

• Chemical Name: [(Chloroethynyl)sulfanyl]benzene
• CAS No.: 79894-52-3
• Molecular Formula: C8H5ClS
• Molecular Weight: 168.647
• DSSTox Substance ID: DTXSID20507768
• Wikidata: Q82364180
• Mol file: 79894-52-3.mol

Synonyms:[(chloroethynyl)sulfanyl]benzene;79894-52-3;phenylthiochloroacetylene;SCHEMBL7557341;2-chloro-ethynylsulfanyl-benzene;DTXSID20507768

Chemical Property of [(Chloroethynyl)sulfanyl]benzene

Chemical Property:

• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 167.9800490
• Heavy Atom Count: 10
• Complexity: 147

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)SC#CCl

Technology Process of [(Chloroethynyl)sulfanyl]benzene

There total 6 articles about [(Chloroethynyl)sulfanyl]benzene 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: 94.0%

1,1-dichloro-2-phenylthioethene (3559-72-6) → (chloroethynyl)(phenyl)sulfane (79894-52-3)

Guidance literature:

With potassium hydroxide; N-benzyl-N,N,N-triethylammonium chloride; In water; at 20 - 22 ℃; for 6h;

DOI:10.1007/BF00953045

Reference yield: 25.6%

1,1-dichloro-2-phenylthioethene (3559-72-6) → (chloroethynyl)(phenyl)sulfane (79894-52-3)

Guidance literature:

In tetrahydrofuran; at -40 - -30 ℃; for 0.5h;

Reference yield:

(1,2-dichlorovinyl)(phenyl)sulfane (88388-85-6) → (chloroethynyl)(phenyl)sulfane (79894-52-3)

Guidance literature:

With 2,2,6,6-tetramethylpiperidinyl-lithium; In tetrahydrofuran; at -78 ℃; for 0.166667h; Inert atmosphere;

DOI:10.1021/jacs.8b01813

upstream raw materials:

1,1-dichloro-2-phenylthioethene

2,2,2-trichloroethyl phenyl sulfide

benzenesulfenyl chloride

thiophenol

Downstream raw materials:

2-(phenylthiomethylene)-3,3-dimethyl-1,3-oxazolidinium chloride

methyl 1-((phenylthio)ethynyl)cyclohexanecarboxylate

2,6-dimethyl-6-((phenylthio)ethynyl)-2-cyclohexen-1-one

3,5-bisphenylthiomethyl-4-amino-1,2,4-triazole