3',5'-Difluorobiphenyl-4-carboxylic acid

Base Information

• Chemical Name: 3',5'-Difluorobiphenyl-4-carboxylic acid
• CAS No.: 350682-84-7
• Molecular Formula: C₁₃H₈F₂O₂
• Molecular Weight: 234.202
• European Community (EC) Number: 675-867-7
• DSSTox Substance ID: DTXSID40415336
• Wikidata: Q27096971
• Metabolomics Workbench ID: 150913
• ChEMBL ID: CHEMBL432234
• Mol file: 350682-84-7.mol

Synonyms:350682-84-7;4-(3,5-difluorophenyl)benzoic acid;3',5'-DIFLUOROBIPHENYL-4-CARBOXYLIC ACID;3',5'-Difluoro-[1,1'-biphenyl]-4-carboxylic acid;3',5'-Difluoro-biphenyl-4-carboxylic acid;4-biphenyl-3',5'-difluoro-carboxylic acid;3',5'-Difluoro-[1,1'-biphenyl]-4-carboxylicacid;2b9a;4-Biphenyl-3',5'-difluoro-carboxylicacid;FBC;SCHEMBL412555;CHEMBL432234;DTXSID40415336;MFCD03839971;AKOS005816701;DB07753;AS-41856;PD005496;4-Biphenyl-3',5'-difluorocarboxylic acid;CS-0170931;3',5'-Difluoro[1,1'-biphenyl]-4-carboxylic acid;Q27096971;3-(4-Ethoxyphenyl)-2-thioxotetrahydropyrimidin-4(1H)-one

Chemical Property of 3',5'-Difluorobiphenyl-4-carboxylic acid

Chemical Property:

• Boiling Point: 367.7°Cat760mmHg
• Flash Point: 176.2°C
• PSA: 37.30000
• Density: 1.333g/cm³
• LogP: 3.33000
• Storage Temp.: 2-8°C
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 234.04923582
• Heavy Atom Count: 17
• Complexity: 265

Purity/Quality:

97% ^*data from raw suppliers

4-(3,5-Difluorophenyl)benzoicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C2=CC(=CC(=C2)F)F)C(=O)O

Technology Process of 3',5'-Difluorobiphenyl-4-carboxylic acid

There total 5 articles about 3',5'-Difluorobiphenyl-4-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: 93.0%

4-Bromobenzoic acid (586-76-5) + 3,5-difluorophenylboronic acid (156545-07-2) → 3',5'-difluorobiphenyl-4-carboxylic acid (350682-84-7)

Guidance literature:

With potassium carbonate; In water; at 20 ℃; for 4h; Green chemistry;

DOI:10.1177/1747519819836505

Reference yield:

methyl 3',5'-difluoro-[1,1'-biphenyl]-4-carboxylate → 3',5'-difluorobiphenyl-4-carboxylic acid (350682-84-7)

Guidance literature:

With lithium hydroxide; In tetrahydrofuran; methanol; at 20 ℃; for 4h;

DOI:10.1021/jm030347n

Reference yield:

4-methoxycarbonylphenyl bromide (619-42-1) → 3',5'-difluorobiphenyl-4-carboxylic acid (350682-84-7)

Guidance literature:

Multi-step reaction with 2 steps

1: Pd(PPh₃)4; aq. Na₂CO₃ / toluene; ethanol / 25 h / 70 °C

2: aq. LiOH / tetrahydrofuran; methanol / 4 h / 20 °C

With lithium hydroxide; tetrakis(triphenylphosphine) palladium⁽⁰⁾; sodium carbonate; In tetrahydrofuran; methanol; ethanol; toluene; 1: Suzuki coupling;

DOI:10.1021/jm030347n

upstream raw materials:

4-methoxycarbonylphenyl bromide

3,5-difluorophenylboronic acid

4-Bromobenzoic acid

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