3-Fluoro-4-(trifluoromethyl)benzoic Acid TCI F0758

Chemical Identity

Other names: alpha,alpha,alpha,3-Tetrafluoro-p-toluic Acid
CAS No.: 115754-21-7
PubChem: CID 688293·SID 160870933
Formula: C8H4F4O2
Molecular weight: 208.11 g/mol
Purity: >98.0%(GC)(T)
Reference databases: ECHA

Full identifiers (IUPAC, SMILES, InChIKey)

IUPAC: 3-fluoro-4-(trifluoromethyl)benzoic acid
SMILES: C1=CC(=C(C=C1C(=O)O)F)C(F)(F)F
InChIKey: HRIHSNPFVGMAKX-UHFFFAOYSA-N
MDL: MDL00236279

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3-Fluoro-4-(trifluoromethyl)benzoic Acid is a fluorinated benzoic acid carrying a fluorine atom at the meta position and a trifluoromethyl group at the para position relative to the carboxyl group. As a building block, its role in the laboratory is to supply a ready-made aromatic framework whose carboxyl group can be joined directly to other fragments through amide coupling, esterification, or reduction. Because the substitution pattern is already established on the ring, researchers can devote their attention to the bond-forming step that lies at the heart of their molecular design, without being burdened by the synthesis of precursors.

The characteristic that makes this compound a preferred choice lies in its distinctive electronic arrangement. The trifluoromethyl group at the para position withdraws electron density strongly through the inductive effect and transmits that influence directly to the carboxyl group, while the meta fluorine contributes a similar effect from a different direction. The result is an acid that is stronger than ordinary benzoic acid, and amide derivatives that show greater resistance to hydrolysis. The para-trifluoromethyl arrangement also keeps the molecular axis straight and slim, a shape that is frequently desirable when an aromatic fragment must occupy a narrow binding pocket.

In Indonesian laboratories, this building block is typically used in medicinal chemistry and materials research groups at universities, government research institutes, and industrial R&D units that prepare fluorinated analogues of target molecules. It is ordinarily handled at bench scale during exploratory route development, where a small quantity of a well-defined starting material allows several coupling variants to be screened before a route is committed to larger preparation.

TCI brochures (PDF)

Fluorination Reagents, Fluorinated Building Blocks 2026-03-18 · p. 22

Related TCI products

Amide coupling in medicinal chemistry programmes, where the carboxyl group is activated and joined to amine fragments to produce hydrolysis-resistant amide linkages suited to analogue series.
Esterification for intermediate preparation, giving protected or otherwise modified derivatives that carry the fluorinated aromatic core forward through subsequent steps of a multi-step synthetic route.
Reduction to the corresponding alcohol-level derivative, providing an alternative handle for further functionalisation while the meta fluorine and para trifluoromethyl substitution pattern remains intact.
Structure-activity relationship studies, where the strongly electron-withdrawing aromatic fragment is introduced deliberately to probe how acidity and electronic character influence the behaviour of a molecular series.
Design of molecules requiring narrow aromatic fragments, since the straight, slim molecular axis created by the para-trifluoromethyl arrangement suits candidates intended to occupy confined binding pockets.

Brand	TCI
CAS number	115754-21-7
Molecular formula	—
Purity	—
Category	Chemistry > Building Blocks > Fluorinated Building Blocks
Pack sizes	available in the standard catalogue pack sizes offered for this item
Physical form	—
Storage	store in a tightly closed container under the conditions indicated on the manufacturer's label

Catalogue number: F0758

Store the container tightly closed in a cool, dry, well-ventilated area away from moisture and from incompatible materials, following the conditions stated on the manufacturer's label and safety data sheet. Keep the material in its original supplier container, or in a clean, chemically compatible and clearly labelled alternative if transfer is necessary. Handle the solid in a fume hood, wearing a laboratory coat, safety glasses, and suitable gloves, and avoid generating dust during weighing. Close the container promptly after use, and consult the safety data sheet before first handling and before disposal.

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