Methyl 4'-cyano[1,1'-biphenyl]-4-carboxylate

Base Information

• Chemical Name: Methyl 4'-cyano[1,1'-biphenyl]-4-carboxylate
• CAS No.: 89900-95-8
• Molecular Formula: C15H11 N O2
• Molecular Weight: 237.258
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID80377444
• Nikkaji Number: J756.835E
• Wikidata: Q82166660
• Mol file: 89900-95-8.mol

Synonyms:89900-95-8;methyl 4-(4-cyanophenyl)benzoate;METHYL 4'-CYANO[1,1'-BIPHENYL]-4-CARBOXYLATE;Methyl 4'-cyano-[1,1'-biphenyl]-4-carboxylate;methyl 4'-cyanobiphenyl-4-carboxylate;SCHEMBL7401479;(1H-Imidazol-4-yl)methanaminev;DTXSID80377444;MFCD03791240;AKOS004113947;Methyl 4'-Cyano-4-biphenylcarboxylate;4-(4-Cyanophenyl)benzoic acid methyl ester;BB 0222625;CS-0111071;FT-0680685;4'-Cyano-biphenyl-4-carboxylic acid methyl ester;8W-0219;A860987;J-522338

Chemical Property of Methyl 4'-cyano[1,1'-biphenyl]-4-carboxylate

Chemical Property:

• Melting Point: 130-133°C
• Boiling Point: 403.3±38.0 °C(Predicted)
• Flash Point: 197oC
• PSA: 50.09000
• Density: 1.21±0.1 g/cm3(Predicted)
• LogP: 3.01188
• Storage Temp.: 2-8°C
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 237.078978594
• Heavy Atom Count: 18
• Complexity: 328

Purity/Quality:

97% ^*data from raw suppliers

Methyl4-(4-cyanophenyl)benzoate ^*data from reagent suppliers

Safty Information:

• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)C#N

Technology Process of Methyl 4'-cyano[1,1'-biphenyl]-4-carboxylate

There total 2 articles about Methyl 4'-cyano[1,1'-biphenyl]-4-carboxylate 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: 60.0%

4-Cyanochlorobenzene (623-03-0) + Methyl 4-chlorobenzoate (1126-46-1) → (1,1'-biphenyl)-4,4'-dicarbonitrile (1591-30-6) + methyl 4'-cyano-biphenyl-4-carboxylate (89900-95-8) + benzonitrile (100-47-0)

Guidance literature:

With pyridine; tetrabutylammonium tetrafluoroborate; In acetonitrile; at 20 ℃; Electrolysis; iron rod as anode; stainless steel grid as cathode;

DOI:10.1016/S0040-4020(02)01030-X

Reference yield: 47.0%

4-Cyanochlorobenzene (623-03-0) + Methyl 4-chlorobenzoate (1126-46-1) → (1,1'-biphenyl)-4,4'-dicarbonitrile (1591-30-6) + methyl 4'-cyano-biphenyl-4-carboxylate (89900-95-8)

Guidance literature:

With manganese; cobalt (II) bromide; triphenylphosphine; trifluoroacetic acid; In pyridine; N,N-dimethyl-formamide; at 50 ℃;

DOI:10.1002/anie.200704402

Reference yield: 80.0%

methyl 4'-cyano-biphenyl-4-carboxylate (89900-95-8) → 4′‐cyano‐[1,1′‐biphenyl]‐4‐carboxylic acid (5728-46-1)

Guidance literature:

With lithium hydroxide monohydrate; In tetrahydrofuran; water; at 20 ℃; for 1h;

DOI:10.1016/j.bmcl.2020.127061

upstream raw materials:

4-Cyanochlorobenzene

Methyl 4-chlorobenzoate

Downstream raw materials:

4′‐cyano‐[1,1′‐biphenyl]‐4‐carboxylic acid

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