4'-Cyano-biphenyl-2-carboxylic acid

Base Information

• Chemical Name: 4'-Cyano-biphenyl-2-carboxylic acid
• CAS No.: 67856-50-2
• Molecular Formula: C14H9NO2
• Molecular Weight: 223.231
• DSSTox Substance ID: DTXSID30374089
• Nikkaji Number: J325.069E
• Wikidata: Q82162578
• Mol file: 67856-50-2.mol

Synonyms:2-(4-cyanophenyl)benzoic Acid;4'-Cyano-biphenyl-2-carboxylic acid;67856-50-2;4'-Cyano-[1,1'-biphenyl]-2-carboxylic acid;4'-Cyanobiphenyl-2-Carboxylic Acid;SCHEMBL6164290;2-(4-cyanophenyl)-benzoic acid;DTXSID30374089;KXKMLGZDXQJDLU-UHFFFAOYSA-N;MFCD04117356;AKOS004118670;4'-cyano[1,1'-biphenyl]-2-carboxylic acid;BB 0223710;4'-Cyano-[1,1'-biphenyl]-2-carboxylicacid;4'-cyano-biphenyl-2-carboxylic acid, AldrichCPR;4'-Carbonitril-[1,1'-biphenyl]-2-carboxylic acid

Chemical Property of 4'-Cyano-biphenyl-2-carboxylic acid

Chemical Property:

• PSA: 61.09000
• LogP: 2.92348
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 223.063328530
• Heavy Atom Count: 17
• Complexity: 322

Purity/Quality:

99% ^*data from raw suppliers

4'-Cyano-[1,1'-biphenyl]-2-carboxylicacid 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)C2=CC=C(C=C2)C#N)C(=O)O

Technology Process of 4'-Cyano-biphenyl-2-carboxylic acid

There total 7 articles about 4'-Cyano-biphenyl-2-carboxylic acid 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: 70.0%

4-bromobenzenecarbonitrile (623-00-7) + 2-carboxyphenylboronic acid (149105-19-1) → 4’-cyano[1,1’-biphenyl]-2-carboxylic acid (67856-50-2)

Guidance literature:

With potassium carbonate; CyJohnPhos; palladium diacetate; In acetonitrile; at 90 ℃; for 20h;

DOI:10.1055/s-2002-31954

Reference yield:

benzenedizolium-2-carboxylate (1608-42-0) + benzonitrile (100-47-0) → 4’-cyano[1,1’-biphenyl]-2-carboxylic acid (67856-50-2) + 2-carboxy-3'-cyanobiphenyl (107916-96-1)

Guidance literature:

for 48h; Product distribution; Mechanism; acids were separated as methyl esters (methylated by CH₂N₂);

DOI:10.1016/0040-4020(95)00028-7

Reference yield:

1N-NaOH + methyl 4'-cyano-[1,1'-biphenyl]-2-carboxylate → 4’-cyano[1,1’-biphenyl]-2-carboxylic acid (67856-50-2)

Guidance literature:

In THF (50 ML)-methanol;

upstream raw materials:

benzenedizolium-2-carboxylate

benzonitrile

4-bromobenzenecarbonitrile

2-carboxyphenylboronic acid

Downstream raw materials:

4-cyanobenzyl 2-(4-cyanophenyl)-benzamide

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