4-(4-Fluorophenyl)benzoic acid

Base Information

• Chemical Name: 4-(4-Fluorophenyl)benzoic acid
• CAS No.: 5731-10-2
• Molecular Formula: C13H9FO2
• Molecular Weight: 216.212
• Hs Code.: 2916399090
• European Community (EC) Number: 625-336-0
• UNII: 1UPF6UD3CR
• DSSTox Substance ID: DTXSID20382219
• Nikkaji Number: J1.311.083B
• Wikidata: Q27096022
• Metabolomics Workbench ID: 150292
• ChEMBL ID: CHEMBL106708
• Mol file: 5731-10-2.mol

Synonyms:4-(4-Fluorophenyl)benzoic acid;5731-10-2;4'-fluorobiphenyl-4-carboxylic acid;4'-Fluoro-biphenyl-4-carboxylic acid;4'-Fluoro-[1,1'-biphenyl]-4-carboxylic acid;4'-FLUORO-1,1'-BIPHENYL-4-CARBOXYLIC ACID;1UPF6UD3CR;4-Biphenyl-4'-fluoro-carboxylic acid;CHEMBL106708;4'-FLUORO-4-BIPHENYLCARBOXYLIC ACID;MFCD01631909;4'-fluoro[1,1'-biphenyl]-4-carboxylic acid;4FC;4'-fluoro(1,1'-biphenyl)-4-carboxylic acid;1ysg;4-Biphenyl-4'-fluoro-carboxylicacid;4'-Fluoro-biphenyl-4-carboxylic aci;UNII-1UPF6UD3CR;D0T3VP;SCHEMBL202110;DTXSID20382219;4n98;LXWNTLBMNCXRQN-UHFFFAOYSA-N;HMS3604O22;BCP26386;BDBM50060993;STK034344;AKOS000314415;4''-Fluoro-biphenyl-4-carboxylic acid;AC-6457;AS-2091;DB07108;MB01930;4-(4-Fluorophenyl)benzoic acid, 97%;NCGC00341378-01;AM807486;PD006098;BB 0222378;CS-0033727;4'-Fluoro-[1,1'-biphenyl]-4-carboxylicacid;EN300-842841;AB01331977-02;2-(3,5-DIMETHYL-PYRAZOL-1-YL)-BENZOICACID;J-515402;4''-FLUORO-1,1''-BIPHENYL-4-CARBOXYLIC ACID;Q27096022;F9995-0561;Z732681176;(1,1'-BIPHENYL)-4-CARBOXYLIC ACID, 4'-FLUORO-

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

Chemical Property:

• Melting Point: 235-240 °C
• Boiling Point: 369.4 °C at 760 mmHg
• PKA: 4.14±0.10(Predicted)
• Flash Point: 177.2 °C
• PSA: 37.30000
• Density: 1.261 gcm/³
• LogP: 3.19090
• Storage Temp.: -20°C Freezer
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• 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: 238

Purity/Quality:

99% ^*data from raw suppliers

4-(4-Fluorophenyl)benzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn,N,Xi
• Hazard Codes: Xn,N,Xi
• Statements: 22-36/37/38-51/53
• Safety Statements: 26-60-61

MSDS Files:

SDS file from LookChem

Useful:

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

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

There total 32 articles about 4-(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%

4-(4-fluorophenyl)benzaldehyde (60992-98-5) → 4'-fluoro-biphenyl-4-carboxylic acid (5731-10-2)

Guidance literature:

With dihydrogen peroxide; In water; at 70 ℃; for 5h; Reagent/catalyst;

DOI:10.1134/S1070363214040306

Reference yield: 97.0%

4-Bromobenzoic acid (586-76-5) + 4-fluoroboronic acid (1765-93-1) → 4'-fluoro-biphenyl-4-carboxylic acid (5731-10-2)

Guidance literature:

With potassium phosphate tribasic trihydrate; C₂₅H₂₇ClN₃Pd⁽¹⁺⁾*F₆P^(1-); In water; at 80 ℃; for 1h;

DOI:10.1002/aoc.1591

Reference yield: 94.0%

4'-fluorobiphenyl-4-carboxylic acid ethyl ester (10540-36-0) → 4'-fluoro-biphenyl-4-carboxylic acid (5731-10-2)

Guidance literature:

With sodium hydroxide; In tetrahydrofuran; methanol; at 20 ℃;

DOI:10.1021/jm0507532

upstream raw materials:

methyl 4'-fluoro-[1,1'-biphenyl]-4-carboxylate

carbon dioxide

4-fluoro-4'-iodo-1,1'-biphenyl

4'-fluoro-4-acetyl-1,1'-biphenyl

Downstream raw materials:

N-(4'-fluorobiphenyl-4-carbonyl)-4-(2-hydroxyethylamino)-3-nitrobenzenesulfonamide

benzoimidazole

2-[4-(4-fluorophenoxy)phenyl]-1H-benzimidazole

ethyl 3-[4-[2-(4'-fluorobiphenyl-4-carbonylamino)ethoxy]phenyl]-2-(4-isopropylphenoxy)propionate

Refernces

• 1、 He, Xiao-Yun. "A general palladium-catalyzed cross-coupling of aryl fluorides and organotitanium (IV) reagents". . p. 823 - 832. Retrieved 2021/07/19.
• 2、 Zhao, Liyu,Tian, Linfeng,Sun, Nannan,Sun, Yin,Chen, Yixuan,Wang, Xinran,Zhao, Shizhen,Su, Xin,Zhao, Dongmei,Cheng, Maosheng. "Design, synthesis, and structure-activity relationship studies of L-amino alcohol derivatives as broad-spectrum antifungal agents". . p. 374 - 385. Retrieved 2019/06/05.