4-(Benzylthio)benzonitrile

Base Information

• Chemical Name: 4-(Benzylthio)benzonitrile
• CAS No.: 150993-53-6
• Molecular Formula: C14H11NS
• Molecular Weight: 225.314
• DSSTox Substance ID: DTXSID90357373
• Nikkaji Number: J3.089.818D
• Wikidata: Q82137267
• ChEMBL ID: CHEMBL2204766
• Mol file: 150993-53-6.mol

Synonyms:4-(benzylthio)benzonitrile;150993-53-6;4-(benzylsulfanyl)benzonitrile;4-benzylsulfanylbenzonitrile;CHEMBL2204766;4-benzylthiobenzonitrile;4-Benzylthio-benzonitrile;SCHEMBL506431;DTXSID90357373;OSFPURHZZWDHNR-UHFFFAOYSA-N;BDBM50402247;AKOS000221792;CS-0270101;FT-0766458;EN300-131234;AQ-917/42754659

Chemical Property of 4-(Benzylthio)benzonitrile

Chemical Property:

• Vapor Pressure: 3.38E-06mmHg at 25°C
• 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:

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)CSC2=CC=C(C=C2)C#N

Technology Process of 4-(Benzylthio)benzonitrile

There total 18 articles about 4-(Benzylthio)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: 92.0%

4-bromobenzenecarbonitrile (623-00-7) + phenylmethanethiol (100-53-8) → 4-(benzylsulfanyl)benzonitrile (150993-53-6)

Guidance literature:

With tetra(n-butyl)ammonium hydroxide; sodium hydroxide; palladium dichloride; In water; at 70 ℃; for 2h;

DOI:10.1002/aoc.3014

Reference yield: 91.0%

4-Cyanochlorobenzene (623-03-0) + benzyl bromide (100-39-0) → 4-(benzylsulfanyl)benzonitrile (150993-53-6)

Guidance literature:

With palladium diacetate; potassium carbonate; thiourea; XPhos; In water; at 20 ℃; for 12h; Inert atmosphere;

DOI:10.1002/adsc.201100788

Reference yield: 90.0%

4-bromobenzenecarbonitrile (623-00-7) + benzyl bromide (100-39-0) → 4-(benzylsulfanyl)benzonitrile (150993-53-6)

Guidance literature:

With potassium carbonate; thiourea; In water; at 100 ℃; for 2.5h; Green chemistry;

DOI:10.1007/s10562-014-1345-y

upstream raw materials:

Benzyl-dimethyl-phenyl-ammonium

4-fluorobenzonitrile

phenylmethanethiol

4-Cyanochlorobenzene

Downstream raw materials:

4-benzylthio-3'-fluoro-4'-methylbenzophenone

4-(benzylthio)-N'-hydroxybenzocarboximidamide

4-benzylbenzonitrile

p-cyanobenzenesulfonyl chloride