Phenyl propargyl sulfide

Base Information

• Chemical Name: Phenyl propargyl sulfide
• CAS No.: 5651-88-7
• Molecular Formula: C9H8S
• Molecular Weight: 148.229
• Hs Code.: 2930909090
• European Community (EC) Number: 628-351-0
• DSSTox Substance ID: DTXSID60399689
• Nikkaji Number: J498.274F
• Wikidata: Q72498400
• Mol file: 5651-88-7.mol

Synonyms:Phenyl propargyl sulfide;5651-88-7;prop-2-ynylsulfanylbenzene;Phenylpropargylsulfide;Phenyl2-propynylsulfide;2-(Phenylthio)-1-propyne;(prop-2-yn-1-ylsulfanyl)benzene;Phenyl propargyl sulfde;Phenyl(propargyl)sulfide;3-phenylthio-1-propyne;Phenyl propargyl sulphide;phenyl(prop-2-ynyl)sulfane;prop-2-ynylsulfanyl-benzene;SCHEMBL726899;Phenyl propargyl sulfide, 97%;bis(3-phenylprop-2-ynyl)sulfane;DTXSID60399689;AKOS008950751;A8098;FT-0635795;J-523937;J-620010

Chemical Property of Phenyl propargyl sulfide

Chemical Property:

• Vapor Pressure: 0.24mmHg at 25°C
• Refractive Index: n20/D 1.593(lit.)
• Boiling Point: 213.4 °C at 760 mmHg
• Flash Point: 76.7 °C
• PSA: 25.30000
• Density: 1.07 g/cm³
• LogP: 2.41190
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 148.03467143
• Heavy Atom Count: 10
• Complexity: 125

Purity/Quality:

98%,99%, ^*data from raw suppliers

Phenyl propargyl sulfide ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 20/21
• Safety Statements: 23-36/37/39-7/9

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C#CCSC1=CC=CC=C1

Technology Process of Phenyl propargyl sulfide

There total 13 articles about Phenyl propargyl sulfide 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: 100.0%

thiophenol (108-98-5) + propargyl bromide (106-96-7) → phenyl propargyl sulfide (5651-88-7)

Guidance literature:

With sodium hydroxide; tetrabutyl ammonium fluoride; In benzene; a) 0 deg C, 30 min, b) r.t., 2h;

DOI:10.1016/S0040-4020(01)85601-5

Reference yield: 94.0%

propargyl bromide (106-96-7) + diphenyldisulfane (882-33-7) → phenyl propargyl sulfide (5651-88-7)

Guidance literature:

With borohydride exchange resin; In methanol; for 3h; Ambient temperature;

DOI:10.1021/jo00091a047

Reference yield: 91.0%

2-propynyl chloride (624-65-7) + thiophenol (108-98-5) → phenyl propargyl sulfide (5651-88-7)

Guidance literature:

With sodium hydroxide; Aliquat 336; In benzene; at 20 ℃;

DOI:10.3987/COM-03-S(P)53

upstream raw materials:

sodium thiophenolate

propargyl bromide

propargyl benzenesulfonate

thiophenol

Downstream raw materials:

(E)-1-Iodo-2-methyl-3-(thiophenoxy)-1-propene

Propargylic aldehyde

1-phenylthio-1-propyne

1-(phenylsulfanyl)acetone

Refernces

• 1、 Kaushik, Chander P.,Sangwan, Jyoti. "Synthesis, characterization and antibacterial activity of the thioether linked 1,2,3-triazoles". supporting information. p. 3403 - 3415. Retrieved 2021/09/13.
• 2、 Or?owska, Katarzyna,Rybicka-Jasińska, Katarzyna,Krajewski, Piotr,Gryko, Dorota. "Photochemical Doyle-Kirmse Reaction: A Route to Allenes". supporting information. p. 1018 - 1021. Retrieved 2020/01/31.