Cas no 886499-50-9 (3-(3,4,5-Trifluorophenyl)propanoic acid)

3-(3,4,5-Trifluorophenyl)propanoic acid is a fluorinated aromatic carboxylic acid derivative with applications in pharmaceutical and agrochemical research. Its key structural feature—the trifluorophenyl group—enhances metabolic stability and lipophilicity, making it valuable in drug design for improved bioavailability. The propanoic acid linker provides flexibility for further functionalization, enabling its use as a versatile intermediate in synthetic chemistry. The electron-withdrawing fluorine substituents also influence reactivity, facilitating selective transformations. This compound is particularly useful in the development of bioactive molecules, where fluorination is critical for optimizing binding affinity and pharmacokinetic properties. High purity grades ensure reproducibility in research and industrial applications.
3-(3,4,5-Trifluorophenyl)propanoic acid structure
886499-50-9 structure
Product Name:3-(3,4,5-Trifluorophenyl)propanoic acid
CAS No:886499-50-9
MF:C9H7F3O2
MW:204.145893335342
MDL:MFCD06660216
CID:993284
PubChem ID:17750788
Update Time:2025-10-18

3-(3,4,5-Trifluorophenyl)propanoic acid Chemical and Physical Properties

Names and Identifiers

    • 3-(3,4,5-Trifluorophenyl)propanoic acid
    • 3-(3,4,5-TRIFLUOROPHENYL)PROPIONIC ACID
    • 3-(3,4,5-trifluorophenyl)propanoicacid
    • SCHEMBL584290
    • FT-0652440
    • AKOS012350024
    • 886499-50-9
    • AS-55152
    • MFCD06660216
    • EN300-244196
    • A842811
    • Z1080514026
    • CS-0326062
    • Y10266
    • DTXSID40590692
    • MDL: MFCD06660216
    • Inchi: 1S/C9H7F3O2/c10-6-3-5(1-2-8(13)14)4-7(11)9(6)12/h3-4H,1-2H2,(H,13,14)
    • InChI Key: SJGZNFBPOANGAR-UHFFFAOYSA-N
    • SMILES: FC1C(=C(C=C(C=1)CCC(=O)O)F)F

Computed Properties

  • Exact Mass: 204.04000
  • Monoisotopic Mass: 204.03981395g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 14
  • Rotatable Bond Count: 3
  • Complexity: 198
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 2
  • Topological Polar Surface Area: 37.3?2

Experimental Properties

  • PSA: 37.30000
  • LogP: 2.12110

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Additional information on 3-(3,4,5-Trifluorophenyl)propanoic acid

3-(3,4,5-Trifluorophenyl)propanoic Acid: A Comprehensive Overview

The compound 3-(3,4,5-Trifluorophenyl)propanoic acid, identified by the CAS number 886499-50-9, is a significant molecule in the field of organic chemistry. This compound has garnered attention due to its unique structure and potential applications in various industries. The presence of three fluorine atoms on the aromatic ring introduces distinct electronic and steric properties, making it a valuable compound for research and development.

Recent studies have highlighted the importance of trifluorophenyl propanoic acids in medicinal chemistry. The trifluorophenyl group is known to enhance the lipophilicity and bioavailability of molecules, making them promising candidates for drug development. Researchers have explored the use of 3-(3,4,5-Trifluorophenyl)propanoic acid in designing bioactive compounds targeting various therapeutic areas, including cancer and inflammation.

The synthesis of 3-(3,4,5-Trifluorophenyl)propanoic acid involves a multi-step process that typically begins with the fluorination of phenol derivatives. Advanced techniques such as electrophilic fluorination and nucleophilic aromatic substitution have been employed to achieve high yields and purity. The resulting compound is characterized by its high stability and reactivity, making it suitable for further functionalization in organic synthesis.

In terms of physical properties, 3-(3,4,5-Trifluorophenyl)propanoic acid exhibits a melting point of approximately 120°C and a boiling point around 280°C under standard conditions. Its solubility in common solvents such as water and dichloromethane has been extensively studied, providing valuable insights into its behavior in different chemical environments.

The application of trifluorophenyl propanoic acids extends beyond medicinal chemistry. They are also utilized in agrochemicals and materials science due to their ability to modulate physical and chemical properties of materials. For instance, recent research has explored the use of 3-(3,4,5-Trifluorophenyl)propanoic acid as a building block for advanced polymers with enhanced thermal stability.

The growing interest in fluorinated compounds has led to increased scrutiny of their environmental impact. Studies on the biodegradation and toxicity of 3-(3,4,5-Trifluorophenyl)propanoic acid are ongoing, with preliminary results indicating moderate environmental persistence. These findings underscore the need for responsible handling and disposal practices in industrial settings.

In conclusion, 3-(3,4,5-Trifluorophenyl)propanoic acid, CAS No. 886499-50-9, represents a versatile compound with diverse applications across multiple disciplines. Its unique chemical properties and potential for further functionalization make it a subject of continued research interest. As advancements in synthetic methods and application studies progress, this compound is poised to play an increasingly important role in both academic and industrial contexts.

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