3-(4-Fluorophenyl)benzoic acid

Base Information

• Chemical Name: 3-(4-Fluorophenyl)benzoic acid
• CAS No.: 10540-39-3
• Molecular Formula: C13H9FO2
• Molecular Weight: 216.212
• Hs Code.: 2916399090
• European Community (EC) Number: 802-411-8
• DSSTox Substance ID: DTXSID60382218
• Nikkaji Number: J1.457.046B
• Wikidata: Q72479406
• ChEMBL ID: CHEMBL121838
• Mol file: 10540-39-3.mol

Synonyms:10540-39-3;3-(4-Fluorophenyl)benzoic acid;4'-fluorobiphenyl-3-carboxylic acid;4'-Fluoro-[1,1'-biphenyl]-3-carboxylic acid;3-Biphenyl-4'-fluoro-carboxylic acid;[1,1'-Biphenyl]-3-carboxylic acid, 4'-fluoro-;4'-Fluoro-[1,1'-biphenyl]-3-carboxylicacid;4'-Fluoro-biphenyl-3-carboxylic acid;4'-fluoro-3-biphenylcarboxylic acid;SCHEMBL412434;CHEMBL121838;DTXSID60382218;YUQPLNXKGVRIAJ-UHFFFAOYSA-N;AMY13644;MFCD00452724;STK055893;AKOS000314413;AC-6459;AS-2098;NCGC00341593-01;BB 0220540;CS-0171095;FT-0630129;4'-Fluoro[1,1'-biphenyl]-3-carboxylic acid;AB01332698-02;S1D

Chemical Property of 3-(4-Fluorophenyl)benzoic acid

Chemical Property:

• Vapor Pressure: 9.78E-07mmHg at 25°C
• Boiling Point: 388.6 °C at 760 mmHg
• PKA: 4.08±0.10(Predicted)
• Flash Point: 188.8 °C
• PSA: 37.30000
• Density: 1.261g/cm³
• LogP: 3.19090
• Storage Temp.: 2-8°C
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 216.05865769
• Heavy Atom Count: 16
• Complexity: 246

Purity/Quality:

98%,99%, ^*data from raw suppliers

4''-Fluorobiphenyl-3-carboxylicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)C(=O)O)C2=CC=C(C=C2)F
• Uses: 4''-Fluorobiphenyl-3-carboxylic acid

Technology Process of 3-(4-Fluorophenyl)benzoic acid

There total 11 articles about 3-(4-Fluorophenyl)benzoic 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: 99.0%

m-bromobenzoic acid (585-76-2) + 4-fluoroboronic acid (1765-93-1) → 4’-fluoro-[1,1’-biphenyl]-3-carboxylic acid (10540-39-3)

Guidance literature:

With 2C₂H₅NO₂*Pd⁽²⁺⁾*2Cl^(1-); potassium carbonate; In water; at 20 ℃; for 1.5h; Green chemistry;

DOI:10.1039/c3ob42517g

Reference yield: 96.0%

4-fluoroboronic acid (1765-93-1) + 3-Iodobenzoic acid (618-51-9) → 4’-fluoro-[1,1’-biphenyl]-3-carboxylic acid (10540-39-3)

Guidance literature:

With palladium diacetate; sodium hydroxide; In water; for 0.0833333h; Ambient temperature;

DOI:10.1016/S0040-4020(97)00936-8

Reference yield: 96.0%

4-fluoroboronic acid (1765-93-1) + 3-Iodobenzoic acid (618-51-9) → 4’-fluoro-[1,1’-biphenyl]-3-carboxylic acid (10540-39-3)

Guidance literature:

In water; at 20 ℃; for 0.0833333h;

upstream raw materials:

4'-fluoro-[1,1'-biphenyl]-3-carbaldehyde

m-bromobenzoic acid

4-fluoroboronic acid

3-Iodobenzoic acid

Downstream raw materials:

C₂₉H₃₁Br₂FN₄O₅S

Refernces

• 1、 Liu, Wanyun,Zhou, Xiuming,Huo, Ping,Li, Jingbo,Mei, Guangquan. "Green synthesis of biphenyl carboxylic acids via Suzuki–Miyaura cross-coupling catalyzed by a water-soluble fullerene-supported PdCl2 nanocatalyst". . p. 50 - 52. Retrieved 2019.
• 2、 -. "NOVEL SELECTIVE 11-BETA-HYDROXYSTEROID DEHYDROGENASE TYPE 1". Page/Page column 22; 24. . Retrieved 2017/02/09.