4-Cyano-4'-(Trifluoromethyl)biphenyl

Base Information

• Chemical Name: 4-Cyano-4'-(Trifluoromethyl)biphenyl
• CAS No.: 140483-60-9
• Molecular Formula: C14H8F3N
• Molecular Weight: 247.219
• DSSTox Substance ID: DTXSID00402464
• Nikkaji Number: J2.382.592I
• Wikidata: Q82205878
• ChEMBL ID: CHEMBL469516
• Mol file: 140483-60-9.mol

Synonyms:4-Cyano-4'-(Trifluoromethyl)biphenyl;140483-60-9;4-[4-(trifluoromethyl)phenyl]benzonitrile;4'-(Trifluoromethyl)[1,1'-biphenyl]-4-carbonitrile;CHEMBL469516;4/'-(TRIFLUOROMETHYL)[1,1/'-BIPHENYL]-4-CARBONITRILE;SCHEMBL3456838;DTXSID00402464;BDBM50276256;MFCD06801991;AKOS004117595;4-(4-trifluoromethylphenyl)benzonitrile;4-Cyano-4/'-(Trifluoromethyl)biphenyl;BS-21406;4'-(trifluoromethyl)biphenyl-4-carbonitrile;BB 0222998;4''-(trifluoromethyl)biphenyl-4-carbonitrile;4'-Trifluoromethyl-1,1'-biphenyl-4-carbonitrile;4'-(TRIFLUOROMETHYL)-[1,1'-BIPHENYL]-4-CARBONITRILE

Chemical Property of 4-Cyano-4'-(Trifluoromethyl)biphenyl

Chemical Property:

• Boiling Point: 324.5±42.0 °C(Predicted)
• PSA: 23.79000
• Density: 1.28±0.1 g/cm3(Predicted)
• LogP: 4.24408
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 247.06088375
• Heavy Atom Count: 18
• Complexity: 312

Purity/Quality:

95% ^*data from raw suppliers

4-Cyano-4''-(Trifluoromethyl)biphenyl ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C#N)C2=CC=C(C=C2)C(F)(F)F
• Uses: 4-Cyano-4''-(Trifluoromethyl)biphenyl

Technology Process of 4-Cyano-4'-(Trifluoromethyl)biphenyl

There total 31 articles about 4-Cyano-4'-(Trifluoromethyl)biphenyl 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: 98.0%

4-bromobenzenecarbonitrile (623-00-7) + 4-trifluoromethylphenylboronic acid (128796-39-4) → 4'-(trifluoromethyl)-[1,1'-biphenyl]-4-carbonitrile (140483-60-9)

Guidance literature:

With sodium carbonate; palladium diacetate; In water; acetone; at 35 ℃; for 0.75h;

DOI:10.1021/jo060122v

Reference yield: 97.0%

4-trifluoromethylphenylboronic acid (128796-39-4) → 4'-(trifluoromethyl)-[1,1'-biphenyl]-4-carbonitrile (140483-60-9)

Guidance literature:

With potassium fluoride; monophosphine 1,2,3,4,5-pentaphenyl-1'-(di-tert-butylphosphino)ferrocene; palladium compound; In tetrahydrofuran; at 20 ℃; for 28h;

DOI:10.1021/jo025732j

Reference yield: 96.0%

4-Cyanochlorobenzene (623-03-0) + 4-trifluoromethylphenylboronic acid (128796-39-4) → 4'-(trifluoromethyl)-[1,1'-biphenyl]-4-carbonitrile (140483-60-9)

Guidance literature:

With KF; monophosphine 1,2,3,4,5-pentaphenyl-1'-(di-tert-butylphosphino)ferrocene; palladium diacetate; In tetrahydrofuran;

upstream raw materials:

4-bromobenzenecarbonitrile

4-chlorobenzotrifluoride

4-trifluoromethylphenylboronic acid

4-trifluoromethylphenyltriethoxysilane

Downstream raw materials:

(4'-(trifluoromethyl)[1,1'-biphenyl]-4-yl)methanamine