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CS-W001157 4
Total: USD 88.00

3-(2,2,2-Trifluoroacetyl)benzoic acid

  • CAS No. 213598-05-1

  • Cat. No. CS-0188235
  • Molecule weight218.13
  • Purity≥98%
  • MDL No.None

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

3-(2,2,2-Trifluoroacetyl)benzoic acid|CS-0188235

Structure of 213598-05-1

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General Information

  • CAS No. 213598-05-1
  • Cat. No. CS-0188235
  • Purity ≥98%
  • MDL No. None
  • Storage 4°C
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₉H₅F₃O₃
  • Molecular Weight 218.13
  • Synonym(s) 3-Trifluoroacetylbenzoic Acid
  • SMILES C(C=1C=C(C=CC1)C(=O)C(F)(F)F)(=O)O

Description

3-(2,2,2-Trifluoroacetyl)benzoic acid features a trifluoromethyl ketone group positioned ortho to a carboxylic acid, delivering enhanced electrophilicity and stability. This electron-deficient aryl ketone integrates readily into synthetic transformations requiring high reactivity under mild conditions. The compound exhibits excellent bench stability and solubility in common organic solvents, facilitating efficient use in pharmaceutical intermediates and complex molecule assembly.

Application

3-(2,2,2-Trifluoroacetyl)benzoic acid serves as a versatile building block in medicinal and synthetic chemistry, enabling efficient access to fluorinated aromatic systems. The trifluoromethyl ketone moiety exhibits enhanced electrophilicity and metabolic stability, facilitating downstream transformations such as nucleophilic additions, condensations, and cyclizations. Its bench-stable nature and compatibility with common reaction conditions make it well-suited for modular synthesis of bioactive scaffolds and API intermediates.

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   54.37
  • LogP   2.1298
  • H_Acceptors   2
  • H_Donors   1
  • Rotatable_Bonds   2

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