3'-(Trifluoromethyl)-[1,1'-biphenyl]-4-carboxylic acid

Base Information

• Chemical Name: 3'-(Trifluoromethyl)-[1,1'-biphenyl]-4-carboxylic acid
• CAS No.: 195457-70-6
• Molecular Formula: C14H9F3O2
• Molecular Weight: 266.219
• Hs Code.: 2916399090
• European Community (EC) Number: 672-179-9
• DSSTox Substance ID: DTXSID80382235
• Nikkaji Number: J883.027D
• Wikidata: Q82173545
• ChEMBL ID: CHEMBL321440
• Mol file: 195457-70-6.mol

Synonyms:195457-70-6;3'-(trifluoromethyl)-[1,1'-biphenyl]-4-carboxylic acid;4-[3-(trifluoromethyl)phenyl]benzoic Acid;3'-Trifluoromethylbiphenyl-4-carboxylic acid;4-(3-Trifluoromethylphenyl)benzoic acid;3'-Trifluoromethyl-biphenyl-4-carboxylic acid;MFCD03424607;CHEMBL321440;[1,1'-Biphenyl]-4-carboxylic acid, 3'-(trifluoromethyl)-;3'-(trifluoromethyl)biphenyl-4-carboxylic acid;SCHEMBL2344585;DTXSID80382235;BDBM50060999;AKOS000124685;CS-W003064;DS-1732;PS-7315;NCGC00374149-01;SY019813;AM20030271;BB 0222375;FT-0643828;3''-Trifluoromethyl-biphenyl-4-carboxylic acid;EN300-7372446;3-TRIFLUOROMETHYLBIPHENYL-4-CARBOXYLIC ACID;A813811;J-513123;3'-(trifluoromethyl)-[1,1'-biphenyl]-4-carboxylicacid;3'-(trifluoromethyl)[1,1'-biphenyl]-4-carboxylic acid;Z363993652

Chemical Property of 3'-(Trifluoromethyl)-[1,1'-biphenyl]-4-carboxylic acid

Chemical Property:

• Boiling Point: 375.7 °C at 760 mmHg
• Flash Point: 181 °C
• PSA: 37.30000
• Density: 1.326 g/cm³
• LogP: 4.07060
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 4.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 266.05546401
• Heavy Atom Count: 19
• Complexity: 319

Purity/Quality:

98%min ^*data from raw suppliers

4-(3-Trifluoromethylphenyl)benzoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)C(F)(F)F)C2=CC=C(C=C2)C(=O)O
• Uses: 4-(3-Trifluoromethylphenyl)benzoic Acid is a reagent used in the synthesis of aryl-substituted aspartic acid and diaminopropionic acid derivatives as inhibitors of glutamate transporter EAAT-2 (Excitatory amino acid transporters 2).

Technology Process of 3'-(Trifluoromethyl)-[1,1'-biphenyl]-4-carboxylic acid

There total 3 articles about 3'-(Trifluoromethyl)-[1,1'-biphenyl]-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: 86.0%

4-Bromobenzoic acid (586-76-5) + (meta-(trifluoromethyl)phenyl)boronic acid (1423-26-3) → 3'-(trifluoromethyl)-[1,1'-biphenyl]-4-carboxylic acid (195457-70-6)

Guidance literature:

4-Bromobenzoic acid; (meta-(trifluoromethyl)phenyl)boronic acid; With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; caesium carbonate; In 1,4-dioxane; ethanol; at 80 ℃; for 2h;

With hydrogenchloride; In water; ethyl acetate;

Reference yield:

4-iodobenzoic acid (619-58-9) + (meta-(trifluoromethyl)phenyl)boronic acid (1423-26-3) → 3'-(trifluoromethyl)-[1,1'-biphenyl]-4-carboxylic acid (195457-70-6)

Guidance literature:

4-iodobenzoic acid; (meta-(trifluoromethyl)phenyl)boronic acid; With sodium carbonate; tetrakis(triphenylphosphine) palladium⁽⁰⁾; In 1,2-dimethoxyethane; water; at 95 ℃; for 2h;

With hydrogenchloride; In 1,2-dimethoxyethane; water; pH=1 - 2;

Reference yield:

→ 3'-(trifluoromethyl)-[1,1'-biphenyl]-4-carboxylic acid (195457-70-6)

Guidance literature:

upstream raw materials:

4-Bromobenzoic acid

(meta-(trifluoromethyl)phenyl)boronic acid

4-iodobenzoic acid

Downstream raw materials:

(3S)-N-Hydroxy-1-(phenylcarbonyl)-N-(1-{[3'-(trifluoromethyl)biphenyl-4-yl]carbonyl}azetidin-3-yl)pyrrolidin-3-amine

(3S)-N-Ethyl-1-(phenylcarbonyl)-N-(1-{[3'-(trifluoromethyl)biphenyl-4-yl]carbonyl}azetidin-3-yl)pyrrolidin-3-amine

Refernces

• 1、 -. "Amine Compounds". Page/Page column 161. . Retrieved 2008/12/08.
• 2、 Hajduk, Philip J.,Dinges, Jürgen,Miknis, Gregory F.,Merlock, Megan,Middleton, Tim,Kempf, Dale J.,Egan, David A.,Walter, Karl A.,Robins, Terry S.,Shuker, Suzy B.,Holzman, Thomas F.,Fesik, Stephen W.. "NMR-based discovery of lead inhibitors that block DNA binding of the human papillomavirus E2 protein". . p. 3144 - 3150. Retrieved 2007/10/03.