4-[(Phenylsulfanyl)methyl]benzonitrile

Base Information

• Chemical Name: 4-[(Phenylsulfanyl)methyl]benzonitrile
• CAS No.: 51229-54-0
• Molecular Formula: C14H11NS
• Molecular Weight: 225.314
• DSSTox Substance ID: DTXSID40490209
• Nikkaji Number: J1.576.117B
• Wikidata: Q82333879
• Mol file: 51229-54-0.mol

Synonyms:4-[(Phenylsulfanyl)methyl]benzonitrile;51229-54-0;SCHEMBL13319332;DTXSID40490209;AKOS000216583

Chemical Property of 4-[(Phenylsulfanyl)methyl]benzonitrile

Chemical Property:

• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 225.06122053
• Heavy Atom Count: 16
• Complexity: 241

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)SCC2=CC=C(C=C2)C#N

Technology Process of 4-[(Phenylsulfanyl)methyl]benzonitrile

There total 11 articles about 4-[(Phenylsulfanyl)methyl]benzonitrile 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: 84.0%

methyl-phenyl-thioether (100-68-5) + 4-cyanobenzyl bromide (17201-43-3) → 4-((phenylthio)methyl)benzonitrile (51229-54-0)

Guidance literature:

With N,N-dimethyl acetamide; at 160 ℃; for 12h; Schlenk technique;

DOI:10.1002/asia.201801679

Reference yield:

thiophenol (108-98-5) + 4-cyanobenzyl chloride (874-86-2) → 4-((phenylthio)methyl)benzonitrile (51229-54-0)

Guidance literature:

With potassium hydroxide;

DOI:10.1021/ja00804a027

Reference yield:

2C9H6NO2(1-)*Ca(2+) + diphenyldisulfane (882-33-7) → 4-((phenylthio)methyl)benzonitrile (51229-54-0)

Guidance literature:

In dimethyl sulfoxide; at 80 ℃; for 24h; Inert atmosphere;

DOI:10.1039/d1ra00063b

upstream raw materials:

thiophenol

4-cyanobenzyl bromide

4-cyanobenzyl chloride

benzenesulfenyl chloride

Downstream raw materials:

diphenyl sulfide

1,2-bis-(4-cyanophenyl)ethane

para-methylbenzonitrile

4-cyanobenzaldehyde