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2-Bromo-3-(trifluoromethyl)benzoic acid

  • CAS No. 177420-63-2

  • Cat. No. CS-0041279
  • Molecule weight269.02
  • Purity≥96%
  • MDL No.MFCD08532493

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

2-Bromo-3-(trifluoromethyl)benzoic acid|CS-0041279

Structure of 177420-63-2

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General Information

  • CAS No. 177420-63-2
  • Cat. No. CS-0041279
  • Purity ≥96%
  • MDL No. MFCD08532493
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₈H₄BrF₃O₂
  • Molecular Weight 269.02
  • Synonym(s) 2-Bromo-3-carboxybenzotrifluoride, 2-Bromo-alpha,alpha,alpha-trifluoro-m-toluic acid
  • SMILES O=C(O)C1=CC=CC(C(F)(F)F)=C1Br

Description

This trifluoromethyl-substituted benzoic acid features a bromine atom at the ortho position, enabling direct functionalization in cross-coupling reactions. The electron-withdrawing trifluoromethyl group enhances reactivity and stability, making it ideal for synthesizing bioactive compounds and advanced materials under standard conditions.

Application

2-Bromo-3-(trifluoromethyl)benzoic acid serves as a versatile building block in medicinal chemistry and materials science, enabling palladium-catalyzed cross-coupling reactions due to its reactive bromo group and electron-withdrawing trifluoromethyl substituent. The carboxylic acid functionality facilitates direct derivatization or incorporation into heterocyclic scaffolds. Its bench-stable solid form supports straightforward handling and purification, making it well-suited for iterative synthesis workflows.

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   37.3
  • LogP   3.1661
  • H_Acceptors   1
  • H_Donors   1
  • Rotatable_Bonds   1

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