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CS-W001157 4
Total: USD 88.00

2-(Trifluoromethyl)benzoic acid

  • CAS No. 433-97-6

  • Cat. No. CS-W015913
  • Purity≥98%
  • MDL No.MFCD00002476

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

2-(Trifluoromethyl)benzoic acid|CS-W015913

Structure of 433-97-6

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General Information

  • CAS No. 433-97-6
  • Cat. No. CS-W015913
  • Purity ≥98%
  • MDL No. MFCD00002476
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₈H₅F₃O₂
  • Molecular Weight 190.12
  • Synonym(s) α,α,α-Trifluoro-o-toluic Acid
  • SMILES O=C(O)C1=CC=CC=C1C(F)(F)F

Description

2-(Trifluoromethyl)benzoic acid was used in the synthesis of 1,3,4-oxadiazole derivatives containing 2-fluoro-4-methoxy moiety. It was also used to investigate the binding of 2-pyridinone and amino acid derivative as ligands with chaperones PapD and FimC by surface plasmon resonance and 1HNMR spectroscopy.

Application

2-(Trifluoromethyl)benzoic acid serves as a valuable building block in medicinal chemistry and materials science, offering enhanced lipophilicity and metabolic stability due to the electron-withdrawing trifluoromethyl group. It functions effectively in amide coupling, esterification, and Suzuki-type cross-coupling reactions, enabling access to diverse bioactive scaffolds. The compound exhibits good bench stability and is readily purified by recrystallization or chromatography, supporting its use in scalable synthesis workflows.

Synthesis

  • Route1

    References

    • Iqbal, Naeem; Choi, Sungkyu; You, Youngmin; Cho, Eun Jin Tetrahedron Letters, 2013 , vol. 54, # 46 p. 6222 - 6225
  • Route2

    References

    • Marchal, Joel; Bodiguel, Jacques; Fort, Yves; Caubere, Paul Journal of Organic Chemistry, 1995 , vol. 60, # 26 p. 8336 - 8340
  • Route3
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      88-16-4
    • Butyldiphenylphosphane|CS-1635521
      6372-41-4
    • ~%
    • In-stock
      2-(Trifluoromethyl)benzoic acid|CS-W015913
      433-97-6

    References

    • Nihon Nohyaku Co., Ltd. Patent: US5194631 A1, 1993 ;

Safety Information

Download SDS
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 : P261-P264-P271-P280-P302+P352-P304+P340-P362+P364-P405-P501

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Computational Chemistry Data

  • TPSA   37.3
  • LogP   2.4036
  • H_Acceptors   1
  • H_Donors   1
  • Rotatable_Bonds   1

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