1-Chloro-4-[(prop-2-yn-1-yl)sulfanyl]benzene

Base Information

• Chemical Name: 1-Chloro-4-[(prop-2-yn-1-yl)sulfanyl]benzene
• CAS No.: 17277-23-5
• Molecular Formula: C9H7ClS
• Molecular Weight: 182.674
• DSSTox Substance ID: DTXSID80520897
• Nikkaji Number: J1.500.507F
• Wikidata: Q82385060
• Mol file: 17277-23-5.mol

Synonyms:1-Chloro-4-prop-2-ynylsulfanylbenzene;17277-23-5;1-Chloro-4-[(prop-2-yn-1-yl)sulfanyl]benzene;Benzene, 1-chloro-4-(2-propynylthio)-;SCHEMBL10959400;DTXSID80520897;AKOS008950544;A1-05192

Chemical Property of 1-Chloro-4-[(prop-2-yn-1-yl)sulfanyl]benzene

Chemical Property:

• PSA: 25.30000
• LogP: 3.06530
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 181.9956991
• Heavy Atom Count: 11
• Complexity: 150

Purity/Quality:

1-Chloro-4-prop-2-ynylsulfanylbenzene 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C#CCSC1=CC=C(C=C1)Cl

Technology Process of 1-Chloro-4-[(prop-2-yn-1-yl)sulfanyl]benzene

There total 4 articles about 1-Chloro-4-[(prop-2-yn-1-yl)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: 89.0%

propargyl bromide (106-96-7) + p-Chlorothiophenol (106-54-7) → (4-chlorophenyl)(prop-2-yn-1-yl)sulfane (17277-23-5)

Guidance literature:

p-Chlorothiophenol; With potassium carbonate; In N,N-dimethyl-formamide; at 20 ℃; for 0.5h; Inert atmosphere;

propargyl bromide; In N,N-dimethyl-formamide; at 20 ℃; for 10h; Inert atmosphere;

DOI:10.1021/acs.orglett.9b00705

Reference yield: 70.0%

propargyl bromide (106-96-7) + p-Chlorothiophenol (106-54-7) → (4-chlorophenyl)(prop-2-yn-1-yl)sulfane (17277-23-5) + 1-chloro-4-(propa-1,2-dienylsulfanyl)benzene (85013-58-7)

Guidance literature:

p-Chlorothiophenol; With potassium tert-butylate; In tetrahydrofuran; at 20 ℃; for 1h;

propargyl bromide; In toluene; for 16h; Reflux;

DOI:10.1002/ejoc.200701038

Reference yield:

propargyl bromide (106-96-7) + sodium p-chlorothiophenolate (18803-44-6) → (4-chlorophenyl)(prop-2-yn-1-yl)sulfane (17277-23-5)

Guidance literature:

DOI:10.1016/0040-4020(68)89039-8

upstream raw materials:

propargyl bromide

sodium p-chlorothiophenolate

p-Chlorothiophenol

Downstream raw materials:

1-(4-Chlorphenylthio)-1-methoxy-2-propin

p-Chlor-phenyl-propionyl-⁽²⁾-sulfoxid

p-Chlor-phenylthio-triiod-allen

3-(4-chlorophenyl)sulphonylpropyne