4-(Phenylsulfanyl)Benzonitrile

Base Information

• Chemical Name: 4-(Phenylsulfanyl)Benzonitrile
• CAS No.: 51238-46-1
• Molecular Formula: C13H9NS
• Molecular Weight: 211.287
• ChEMBL ID: CHEMBL2204771
• DSSTox Substance ID: DTXSID20508699
• Nikkaji Number: J536.163J
• Wikidata: Q82365835
• Mol file: 51238-46-1.mol

Synonyms:4-(Phenylsulfanyl)Benzonitrile;4-Phenylsulfanylbenzonitrile;51238-46-1;4-(Phenylthio)benzonitrile;Benzonitrile, 4-(phenylthio)-;CHEMBL2204771;p-cyanodiphenylsulfide;SCHEMBL2985023;DTXSID20508699;BPUORBVHZGHTPR-UHFFFAOYSA-N;BDBM50402242;AKOS000221691;A1-05470

Chemical Property of 4-(Phenylsulfanyl)Benzonitrile

Chemical Property:

• PSA: 49.09000
• LogP: 3.70948
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 211.04557046
• Heavy Atom Count: 15
• Complexity: 228

Purity/Quality:

99% ^*data from raw suppliers

4-Phenylsulfanylbenzonitrile 95% ^*data from reagent 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)C#N

Technology Process of 4-(Phenylsulfanyl)Benzonitrile

There total 75 articles about 4-(Phenylsulfanyl)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: 100.0%

4-fluorobenzonitrile (1194-02-1,143234-87-1) + thiophenol (108-98-5) → 4-(phenylthio)benzonitrile (51238-46-1)

Guidance literature:

With potassium tert-butylate; In N,N-dimethyl-formamide; at 160 ℃; for 0.5h;

Reference yield: 99.0%

4-bromobenzenecarbonitrile (623-00-7) + thiophenol (108-98-5) → 4-(phenylthio)benzonitrile (51238-46-1)

Guidance literature:

thiophenol; With sodium t-butanolate; In tetrahydrofuran; at 23 ℃; for 0.166667h; Inert atmosphere;

With zinc(II) chloride; In tetrahydrofuran; for 0.166667h; Inert atmosphere;

4-bromobenzenecarbonitrile; With di-μ-bromobis(tri-tert-butylphosphino)dipalladium(I); lithium iodide; In tetrahydrofuran; at 90 ℃; for 2h; Inert atmosphere;

DOI:10.1021/jo900385d

Reference yield: 98.0%

4-cyanobenzoic Acid (619-65-8,333406-09-0) + thiophenol (108-98-5) → 4-(phenylthio)benzonitrile (51238-46-1)

Guidance literature:

With bis(1,5-cyclooctadiene)nickel ⁽⁰⁾; 1,3-bis-(diphenylphosphino)propane; In acetonitrile; at 140 ℃; for 12h;

upstream raw materials:

4-Cyanochlorobenzene

thiophenolate

sodium thiophenolate

(4-bromo-phenyl)-phenylsulfanyl-diazene

Downstream raw materials:

N’-hydroxy-4-(phenylthio)benzimidamide

C₃₀H₂₀N₂O₂S₂

C₄₂H₅₂N₂O₂S₂

4-phenylthiobenzylamine