Pentafluorobenzoic acid

CAS Number 602-94-8

Chemistry Building Blocks, Fluorinated Building Blocks, Materials, Monomers, Non-Heterocyclic Building Blocks

A perfluorinated benzoic acid building block

Forms organometallic complexes for catalysts and APIs

Specifications | MSDS | Literature and Reviews

Pentafluorobenzoic acid (CAS number 602-94-8), also known as perfluorobenzoic acid, is a benzoic acid compound that is fully substituted with five fluorine groups on the benzene ring. Being a perfluorinated compound, pentafluorobenzoic acid is considered to be electron deficient. It finds application in the exploration of the reaction mechanism involved in indolyl 1,3-heteroatom transposition reactions.

Pentafluorobenzoic acid can coordinate to metal centres, forming organometallic complexes. It acts as a bidentate ligand for the preparation of 2D coordination polymers with copper and fullerene. Density functional theory (DFT) calculation reveals that a pentafluorobenzoic acid-copper(I)-fullerene complex possesses a narrow bandgap of 0.95 eV. Additionally, by taking the advantage of the electron deficiency, pentafluorobenzoic acid is utilized for the study of the π-stacking interaction in titanium salalen catalysts.

Multiple functional groups

For facile synthesis

Fluorinated benzoic acid building block

for drug discovery, organometallic complexes, and organic synthesis

Low Cost

Competitively priced, high quality product

High purity

>98% High purity

General Information

CAS Number	602-94-8
Chemical Formula	C₇HF₅O₂
Full Name	Pentafluorobenzoic acid
Molecular Weight	212.08 g/mol
Synonyms	Perfluorobenzoic acid
Classification / Family	Fluorinated building blocks, Benzoic acid building blocks, Catalysts, Organometallic complexes, Organic synthesis, APIs

Chemical Structure

Product Details

Purity	98%
Melting Point	T_m = 100 °C – 102 °C
Appearance	White powder

MSDS Documentation

Pentafluorobenzoic acid MSDS Sheet

Literature and Reviews

Titanium salalen catalyzed enantioselective benzylic hydroxylation, C. Wartmann et al., Angew. Chem. Int. Ed., 62, e202306584 (2023); DOI: 10.1002/anie.202306584.
Mechanistic duality of indolyl 1,3-heteroatom transposition, Y. Lee et al., Chem. Sci., 14, 7688 (2023); DOI: 10.1039/d3sc00716b.
Protonation behavior of a tetrahydrido molybdenum(IV) complex with organic and inorganic acids, N. Queyriaux et al., Eur. J. Inorg. Chem., 26, e202300426 (2023); DOI: 10.1002/ejic.20230042.

2D coordination sheets based on tetranuclear cuprofullerene pentafluorobenzoate and their electronic properties, Y. -L. Liu et al., Inorg. Chem. Front., 10, 1731 (2023); DOI: 10.1039/d2qi02641d.
Synthesis, structural characterization, and DNA binding/cleavage studies of diorganotin(IV) carboxylates and their complexes with 1,10-phenanthroline: X-ray structures of [Me₈Sn₄(p-FC₆H₄CO₂)₄O₂], [Bu₂Sn(p-NO₂C₆H₄CO₂)₂.phen], and DFT studies, P. Kumar et al., J. Mol. Struct., 1300, 137250 (2024); DOI: 10.1016/j.molstruc.2023.137250.