Benzenethiol, 4-(phenylthio)-

Base Information

• Chemical Name: Benzenethiol, 4-(phenylthio)-
• CAS No.: 52872-99-8
• Molecular Formula: C12H10S2
• Molecular Weight: 218.343
• DSSTox Substance ID: DTXSID80477438
• Nikkaji Number: J931.231E
• Wikidata: Q82310105
• Mol file: 52872-99-8.mol

Synonyms:Benzenethiol, 4-(phenylthio)-;52872-99-8;4-phenylsulfanylbenzenethiol;SCHEMBL544383;DTXSID80477438

Chemical Property of Benzenethiol, 4-(phenylthio)-

Chemical Property:

• PSA: 64.10000
• LogP: 4.12650
• XLogP3: 4.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 218.02239267
• Heavy Atom Count: 14
• Complexity: 156

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)SC2=CC=C(C=C2)S

Technology Process of Benzenethiol, 4-(phenylthio)-

There total 7 articles about Benzenethiol, 4-(phenylthio)- 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: 95.9%

phenyl(4-bromophenyl)sulfide (65662-88-6) → 4-phenylmercaptothiophenol (52872-99-8)

Guidance literature:

phenyl(4-bromophenyl)sulfide; With iodine; magnesium; ethylene dibromide; In tetrahydrofuran; at 40 - 45 ℃; for 4.3h; Inert atmosphere;

With sulfur; In tetrahydrofuran; at 20 - 35 ℃; for 3h; Reagent/catalyst; Temperature; Inert atmosphere;

Reference yield: 93.0%

4-(methylthio)phenyl phenyl sulfide (33932-80-8) → 4-phenylmercaptothiophenol (52872-99-8)

Guidance literature:

With sodium isopropanethiolate; In N,N-dimethyl-formamide; at 160 ℃;

DOI:10.1016/S0040-4039(97)10624-4

Reference yield:

→ dibenzothiophene (132-65-0) + 3-phenyldibenzo[b,d]thiophene (98251-30-0) + 2-dibenzothiophenethiol (68560-31-6) + benzene-1,4-dithiol (624-39-5) + diphenyl sulfide (139-66-2) + 1,4-bis(phenylthio)benzene (3459-94-7) + 2-(phenylthio)-dibenzothiophene + 4-phenylmercaptothiophenol (52872-99-8) + [1,1'-biphenyl]-4-yl(phenyl)sulfane (59090-57-2) + thiophenol (108-98-5)

Guidance literature:

at 650 ℃; Inert atmosphere; Pyrolysis;

DOI:10.1021/ma902118s

upstream raw materials:

4-(methylthio)phenyl phenyl sulfide

methyl-phenyl-thioether

(4-bromophenyl)thioanisole

diphenyl sulfide

Downstream raw materials:

1-benzenesulfinyl-4-methanesulfinyl-benzene

C₂₅H₂₀S₄

4-(methylthio)phenyl phenyl sulfide