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CS-W001157 4
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3-Fluoro-4-(trifluoromethoxy)benzoic acid

  • CAS No. 886498-89-1

  • Cat. No. CS-0084292
  • Purity≥98%
  • MDL No.MFCD06660202

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

3-Fluoro-4-(trifluoromethoxy)benzoic acid|CS-0084292

Structure of 886498-89-1

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General Information

  • CAS No. 886498-89-1
  • Cat. No. CS-0084292
  • Purity ≥98%
  • MDL No. MFCD06660202
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₈H₄F₄O₃
  • Molecular Weight 224.11
  • Synonym(s) 3-Fluoro-4-(trifluoromethoxy)
  • SMILES O=C(O)C1=CC=C(OC(F)(F)F)C(F)=C1

Description

This trifluoromethoxy-substituted benzoic acid features a fluorine atom at the meta position and a strongly electron-withdrawing trifluoromethoxy group at the para position, delivering enhanced acidity and metabolic stability. The resulting electronic effects facilitate efficient coupling in pharmaceutical synthesis and enable selective derivatization under standard conditions.

Application

3-Fluoro-4-(trifluoromethoxy)benzoic acid serves as a versatile building block in medicinal chemistry, enabling the synthesis of bioactive heterocycles and pharmaceutical scaffolds. Its orthogonal functional groups—fluorine, trifluoromethoxy, and carboxylic acid—offer enhanced metabolic stability and modulated lipophilicity. The compound exhibits good bench stability, facilitates straightforward derivatization via amide or ester formation, and is compatible with standard coupling reactions, making it a practical choice for lead optimization and API development.

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 : H302-H315-H319-H335
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501

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Computational Chemistry Data

  • TPSA   46.53
  • LogP   2.4225
  • H_Acceptors   2
  • H_Donors   1
  • Rotatable_Bonds   2

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