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CS-W001157 4
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3-Fluoro-2-trifluoromethylbenzoic acid

  • CAS No. 261951-80-8

  • Cat. No. CS-0098742
  • Purity≥98%
  • MDL No.MFCD01631565

*For research and further manufacturing use only, not for direct human use.

3-Fluoro-2-trifluoromethylbenzoic acid|CS-0098742

Structure of 261951-80-8

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General Information

  • CAS No. 261951-80-8
  • Cat. No. CS-0098742
  • Purity ≥98%
  • MDL No. MFCD01631565
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₈H₄F₄O₂
  • Molecular Weight 208.11
  • Synonym(s) 3-Fluoro-2-(trifluoromethyl)benzoic acid
  • SMILES O=C(C1=CC=CC(F)=C1C(F)(F)F)O

Description

3-Fluoro-2-trifluoromethylbenzoic acid features a strategically positioned trifluoromethyl group and fluorine substituent that enhance electron-withdrawal and metabolic stability. This combination imparts high lipophilicity and targeted electronic effects, making it valuable for medicinal chemistry applications requiring precise modulation of acidity and binding affinity in bioactive scaffolds.

Application

3-Fluoro-2-trifluoromethylbenzoic acid serves as a valuable building block in medicinal chemistry, enabling the synthesis of fluorinated aromatic scaffolds with enhanced metabolic stability and membrane permeability. Its ortho-fluoro and trifluoromethyl groups provide complementary electronic effects and steric bulk, facilitating diverse functionalization and coupling reactions. The carboxylic acid functionality enables straightforward derivatization into amides, esters, or acyl chlorides, supporting modular synthesis workflows. Bench-stable and readily purified by recrystallization, it functions effectively in standard cross-coupling and heterocycle-forming processes.

Safety Information

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GHS Pictogram :
GHS No : GHS07
Signal Word : Warning
UN#: N/A
Class : N/A
Packing Group : N/A
Hazard Statements : H315-H319-H335
Precautionary Statements : P233-P260-P261-P264-P271-P280-P302+P352-P304+P340-P362-P405-P501

Quality Control

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Computational Chemistry Data

  • TPSA   37.3
  • LogP   2.5427
  • H_Acceptors   1
  • H_Donors   1
  • Rotatable_Bonds   1

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