2,4,6-tris(trifluoromethyl)benzoic Acid

Base Information

• Chemical Name: 2,4,6-tris(trifluoromethyl)benzoic Acid
• CAS No.: 25753-26-8
• Molecular Formula: C10H3 F9 O2
• Molecular Weight: 326.1152488
• Hs Code.: 2916399090
• DSSTox Substance ID: DTXSID80454820
• Nikkaji Number: J1.895.003K
• Mol file: 25753-26-8.mol

Synonyms:2,4,6-tris(trifluoromethyl)benzoic Acid;25753-26-8;2,4,6-Tris(trifluoromethyl)benzoicacid;ALIZARINSAFIROLSE;SCHEMBL3369693;DTXSID80454820;AQXAOQFYVRCSBV-UHFFFAOYSA-N;AMY17547;MFCD08669642;AKOS026669951;AS-38944;CS-0333438

Chemical Property of 2,4,6-tris(trifluoromethyl)benzoic Acid

Chemical Property:

• PSA: 37.30000
• LogP: 4.44120
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 1
• Exact Mass: 325.99893279
• Heavy Atom Count: 21
• Complexity: 371

Purity/Quality:

99% ^*data from raw suppliers

2,4,6-Tris(trifluoromethyl)benzoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=C(C(=C1C(F)(F)F)C(=O)O)C(F)(F)F)C(F)(F)F
• Uses: 2,4,6-Tris(trifluoromethyl)benzoic Acid is an intermediate in the synthesis of 2,4,6-Tris(trifluoromethyl)aniline (T876695). 2,4,6-Tris(trifluoromethyl)aniline, is a Fluorinated substituents that have become valuable tool in medical chemistry. It can also be used for the preparation of azo dyes containing fluorine.

Technology Process of 2,4,6-tris(trifluoromethyl)benzoic Acid

There total 2 articles about 2,4,6-tris(trifluoromethyl)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:

benzene-1,3,5-tricarboxylic acid (554-95-0) → 2,4,6-tris(trifluoromethyl)benzoic acid (25753-26-8)

Guidance literature:

Multi-step reaction with 2 steps

1: 33 percent / SF₄ / 6 h / 150 °C

2: 46 percent / 1.6 M n-BuLi / diethyl ether; hexane

With n-butyllithium; sulfur tetrafluoride; In diethyl ether; hexane;

DOI:10.1016/0022-328X(87)80383-2

Reference yield:

C25H17F9O4 → 2,4,6-tris(trifluoromethyl)benzoic acid (25753-26-8)

Guidance literature:

In ethanol; dichloromethane; at 25 ℃; Kinetics;

DOI:10.1021/jo3013308

Reference yield: 94.0%

2,4,6-tris(trifluoromethyl)benzoic acid (25753-26-8) + bis(triphenyltin) oxide (1262-21-1) → (C6H5)3Sn((CF3)3C6H2COO) + ((CF3)3C6H2COOSn(C6H5)2OH)2

Guidance literature:

In benzene; byproducts: C6H6; compd. prepd. by react. of bis(triphenyltin) oxide with 2,4,6-tris(trifluoromethyl) benzoic acid in benzene under reflux conditions; detn. by XRD and NMR; elem. anal.;

DOI:10.1039/b212409b

upstream raw materials:

benzene-1,3,5-tricarboxylic acid

Downstream raw materials:

2,4,6-Tris-trifluoromethyl-benzoic acid ethyl ester

2,4,6-Tris-trifluoromethyl-benzoic acid 2,4,6-trimethyl-phenyl ester

2,4,6-tris(trifluoromethyl)benzoyl chloride

2,4,6-Tris-(trifluormethyl)-benzamid