Benzonitrile, 2-(phenylthio)-

Base Information

• Chemical Name: Benzonitrile, 2-(phenylthio)-
• CAS No.: 91804-55-6
• Molecular Formula: C13H9NS
• Molecular Weight: 211.287
• DSSTox Substance ID: DTXSID30355893
• Nikkaji Number: J1.528.326B
• Wikidata: Q82134973
• Mol file: 91804-55-6.mol

Synonyms:Benzonitrile, 2-(phenylthio)-;2-phenylsulfanylbenzonitrile;91804-55-6;2-(phenylsulfanyl)benzonitrile;2-(phenylthio)benzonitrile;2-phenylthiobenzonitrile;SCHEMBL4011637;DTXSID30355893;XLUBZYPWTQDHNU-UHFFFAOYSA-N;AKOS000261845;AE-641/25069017

Chemical Property of Benzonitrile, 2-(phenylthio)-

Chemical Property:

• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 211.04557046
• Heavy Atom Count: 15
• Complexity: 236

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=CC=C2C#N

Technology Process of Benzonitrile, 2-(phenylthio)-

There total 27 articles about Benzonitrile, 2-(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: 99.0%

2-Chlorobenzonitrile (873-32-5) + thiophenol (108-98-5) → 2-(phenylthio)benzonitrile (91804-55-6)

Guidance literature:

With sodium t-butanolate; palladium diacetate; CyPF-t-Bu; In 1,2-dimethoxyethane; at 110 ℃;

DOI:10.1002/chem.200600949

Reference yield: 97.5%

N-(phenylthio)succinimide (14204-24-1) + o-cyanobromobenzene (2042-37-7) → 2-(phenylthio)benzonitrile (91804-55-6)

Guidance literature:

With N,N,N'N'-tetramethyl-1,3-propanediamine; trimethoxonium tetrafluoroborate; copper(II) trifluoroacetate; 1,2-bis-(diphenylphosphino)ethane; In acetonitrile; at 20 - 40 ℃; for 7h; Reagent/catalyst;

Reference yield: 97.0%

2-iodobenzonitrile (4387-36-4) + thiophenol (108-98-5) → 2-(phenylthio)benzonitrile (91804-55-6)

Guidance literature:

With potassium carbonate; zinc; 1,1'-bis-(diphenylphosphino)ferrocene; nickel dibromide; In N,N-dimethyl-formamide; at 40 ℃; for 5h;

DOI:10.1246/cl.1987.2221

upstream raw materials:

2-Chlorobenzonitrile

thiophenolate

2-fluorobenzonitrile

sodium thiophenolate

Downstream raw materials:

(4S)-4,5-dihydro-4-isopropyl-2-<2-(phenylsulfanyl)phenyl>-1,3-oxazole

C₁₅H₁₁NOS

(2-(phenylthio)phenyl)methanamine

2-phenylsulfanyl-benzamide