Benzene, 1-methyl-4-[(phenylethynyl)thio]-

Base Information

• Chemical Name: Benzene, 1-methyl-4-[(phenylethynyl)thio]-
• CAS No.: 63707-12-0
• Molecular Formula: C15H12S
• Molecular Weight: 224.326
• DSSTox Substance ID: DTXSID90462315
• Nikkaji Number: J1.592.971E
• Wikidata: Q82286829
• Mol file: 63707-12-0.mol

Synonyms:Benzene, 1-methyl-4-[(phenylethynyl)thio]-;63707-12-0;p-Tolyl(phenylethynyl) sulfide;DTXSID90462315;1-methyl-4-[(phenylethynyl)sulfanyl]benzene;1-methyl-4-(2-phenyl-ethynylsulfanyl)-benzene

Chemical Property of Benzene, 1-methyl-4-[(phenylethynyl)thio]-

Chemical Property:

• PSA: 25.30000
• LogP: 4.09630
• XLogP3: 4.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 224.06597156
• Heavy Atom Count: 16
• Complexity: 256

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)SC#CC2=CC=CC=C2

Technology Process of Benzene, 1-methyl-4-[(phenylethynyl)thio]-

There total 15 articles about Benzene, 1-methyl-4-[(phenylethynyl)thio]- 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: 98.0%

di(p-tolyl) disulfide (103-19-5) + phenylacetylene (536-74-3) → 1-(4-methylphenylsulfanyl)-2-phenylethyne (63707-12-0)

Guidance literature:

With potassium carbonate; In water; at 50 ℃; for 0.25h; chemoselective reaction; Catalytic behavior; Green chemistry;

DOI:10.1007/s13738-018-1349-4

Reference yield: 98.0%

4-[(5,5-dimethyl-2-thioxo-1,3,2-dioxaphosphorinan-2-yl)disulfanyl]toluene (1068439-06-4) + phenylacetylene (536-74-3) → 1-(4-methylphenylsulfanyl)-2-phenylethyne (63707-12-0)

Guidance literature:

phenylacetylene; With n-butyllithium; N,N,N,N,-tetramethylethylenediamine; In tetrahydrofuran; for 0.0833333h; Inert atmosphere;

4-[(5,5-dimethyl-2-thioxo-1,3,2-dioxaphosphorinan-2-yl)disulfanyl]toluene; In tetrahydrofuran; at 20 ℃; for 0.5h; Inert atmosphere;

DOI:10.1039/c6ra19440k

Reference yield: 96.0%

4-methylphenylboronic acid (5720-05-8) + 2-((phenylethynyl)thio)isoindoline-1,3-dione → 1-(4-methylphenylsulfanyl)-2-phenylethyne (63707-12-0)

Guidance literature:

With [2,2]bipyridinyl; copper(II) bis(trifluoromethanesulfonate); potassium carbonate; In tetrahydrofuran; at 60 ℃; for 3h; Reagent/catalyst; Solvent; Temperature; Catalytic behavior;

DOI:10.1021/acs.orglett.9b02174

upstream raw materials:

phenylethynyl chloride

sodium p-thiocresolate

(2,2,2-trifluoroethyl) (4-methylphenyl) sulfide

phenyllithium

Downstream raw materials:

thiophenolate

phenylacetylene

1-methyl-4-((phenylethynyl)sulfonyl)benzene

(E)-1,4-Diphenylbut-1-en-3-yne