2-(3-Trifluoromethylphenyl)benzoic acid

Base Information

• Chemical Name: 2-(3-Trifluoromethylphenyl)benzoic acid
• CAS No.: 408367-99-7
• Molecular Formula: C₁₄H₉F₃O₂
• Molecular Weight: 266.219
• Hs Code.: 2916399090
• DSSTox Substance ID: DTXSID60382233
• Wikidata: Q82173541
• Mol file: 408367-99-7.mol

Synonyms:408367-99-7;2-(3-Trifluoromethylphenyl)benzoic acid;2-[3-(trifluoromethyl)phenyl]benzoic Acid;3'-(Trifluoromethyl)-[1,1'-biphenyl]-2-carboxylic acid;3'-(trifluoromethyl)[1,1'-biphenyl]-2-carboxylic acid;MFCD04039234;3'-(TRIFLUOROMETHYL)-1,1'-BIPHENYL-2-CARBOXYLIC ACID;3'-Trifluoromethylbiphenyl-2-carboxylic acid;SCHEMBL1398852;DTXSID60382233;AKOS000124411;BS-32409;BB 0222578;CS-0207472;FT-0737624;3'-trifluoromethyl-biphenyl-2-carboxylic acid;A825312;3'-(Trifluoromethyl)-[1,1'-biphenyl]-2-carboxylicacid;[1,1'-Biphenyl]-2-carboxylicacid,3'-(trifluoromethyl)-;3 inverted exclamation marka-(Trifluoromethyl)[1,1 inverted exclamation marka-biphenyl]-2-carboxylic acid

Chemical Property of 2-(3-Trifluoromethylphenyl)benzoic acid

Chemical Property:

• Boiling Point: 350oC at 760 mmHg
• PKA: 3.79±0.36(Predicted)
• Flash Point: 165.5oC
• PSA: 37.30000
• Density: 1.326g/cm3
• LogP: 4.07060
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 266.05546401
• Heavy Atom Count: 19
• Complexity: 327

Purity/Quality:

99%min ^*data from raw suppliers

3'-(Trifluoromethyl)-[1,1'-biphenyl]-2-carboxylic acid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-(3-Trifluoromethylphenyl)benzoic acid

There total 4 articles about 2-(3-Trifluoromethylphenyl)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:

C15H11F3O2 (773134-23-9) → 3'-(trifluoromethyl)-[1,1'-biphenyl]-2-carboxylic acid (408367-99-7)

Guidance literature:

With sodium hydroxide; In methanol; water; at 50 ℃; for 6h;

DOI:10.1021/ol400877q

Reference yield:

o-iodo-methyl-benzoic acid (610-97-9) → 3'-(trifluoromethyl)-[1,1'-biphenyl]-2-carboxylic acid (408367-99-7)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium carbonate; trans-bis(triphenylphosphine)palladium dichloride / tetrahydrofuran; water / 60 °C / Inert atmosphere

2: sodium hydroxide / water; methanol / 6 h / 50 °C

With trans-bis(triphenylphosphine)palladium dichloride; sodium carbonate; sodium hydroxide; In tetrahydrofuran; methanol; water;

DOI:10.1021/ol400877q

Reference yield:

(meta-(trifluoromethyl)phenyl)boronic acid (1423-26-3) → 3'-(trifluoromethyl)-[1,1'-biphenyl]-2-carboxylic acid (408367-99-7)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium carbonate; trans-bis(triphenylphosphine)palladium dichloride / tetrahydrofuran; water / 60 °C / Inert atmosphere

2: sodium hydroxide / water; methanol / 6 h / 50 °C

With trans-bis(triphenylphosphine)palladium dichloride; sodium carbonate; sodium hydroxide; In tetrahydrofuran; methanol; water;

DOI:10.1021/ol400877q

upstream raw materials:

o-iodo-methyl-benzoic acid

(meta-(trifluoromethyl)phenyl)boronic acid

C₁₅H₁₁F₃O₂

Refernces

• 1、 Li, Yan,Ding, Yan-Jun,Wang, Jian-Yong,Su, Yi-Ming,Wang, Xi-Sheng. "Pd-catalyzed C-H lactonization for expedient synthesis of biaryl lactones and total synthesis of cannabinol". . p. 2574 - 2577. Retrieved 2013/07/11.
• 2、 -. "N-BENZODIOXOLYL, N-BENZODIOXANYL AND N-BENZODIOXEPINYL ARYLCARBONXAMIDE DERIVATIVES, AND PHARMACEUTICAL COMPOSITIONS COMPRISING THEM". Page 44-45. . Retrieved 2010/02/06.