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CS-W001157 4
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3-(Difluoromethyl)benzoic acid

  • CAS No. 55805-20-4

  • Cat. No. CS-0369116
  • Purity≥98%
  • MDL No.None

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

3-(Difluoromethyl)benzoic acid|CS-0369116

Structure of 55805-20-4

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General Information

  • CAS No. 55805-20-4
  • Cat. No. CS-0369116
  • Purity ≥98%
  • MDL No. None
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₈H₆F₂O₂
  • Molecular Weight 172.13
  • Synonym(s) 3-Carboxy-alpha,alpha-difluorotoluene, 3-Carboxybenzal fluoride
  • SMILES O=C(O)C1=CC=CC(C(F)F)=C1

Description

3-(Difluoromethyl)benzoic acid features a difluoromethyl group ortho to the carboxylic acid, enhancing metabolic stability and modulating electronic properties. This substitution imparts favorable lipophilicity and electron-withdrawing character, making it valuable for medicinal chemistry applications where improved bioavailability and target engagement are critical.

Application

3-(Difluoromethyl)benzoic acid serves as a valuable building block in medicinal chemistry, enabling the incorporation of a difluoromethyl group adjacent to a carboxylic acid functionality. The molecule exhibits enhanced metabolic stability and modulates electronic properties through the electron-withdrawing difluoromethyl substituent. It functions effectively in standard coupling reactions and participates in derivatization protocols for heterocyclic scaffolds, offering predictable reactivity and bench stability under routine handling conditions.

Synthesis

  • Route1
    • 3-(Difluoromethyl)benzonitrile|CS-0144652
      55805-13-5
    • ~%
    • In-stock
      3-(Difluoromethyl)benzoic acid|CS-0369116
      55805-20-4

    References

    • Mathey,F.; Bensoam,J. Tetrahedron, 1975 , vol. 31, p. 391 - 401
  • Route2

    References

    • Mathey,F.; Bensoam,J. Tetrahedron, 1975 , vol. 31, p. 391 - 401

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-P405-P501

Quality Control

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Computational Chemistry Data

  • TPSA   37.3
  • LogP   2.3224
  • H_Acceptors   1
  • H_Donors   1
  • Rotatable_Bonds   2

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