Cas no 505082-81-5 (4-(3,4-Difluorophenyl)benzoic acid)

4-(3,4-Difluorophenyl)benzoic acid is a fluorinated aromatic carboxylic acid derivative with applications in pharmaceutical and material science research. Its structure, featuring a benzoic acid core substituted with a 3,4-difluorophenyl group, enhances its utility as a versatile intermediate in organic synthesis. The presence of fluorine atoms improves metabolic stability and binding affinity, making it valuable in drug discovery for target modulation. This compound exhibits high purity and consistent performance, suitable for coupling reactions, ligand design, and polymer modification. Its well-defined chemical properties and stability under standard conditions ensure reliable results in experimental workflows.
4-(3,4-Difluorophenyl)benzoic acid structure
505082-81-5 structure
Product Name:4-(3,4-Difluorophenyl)benzoic acid
CAS No:505082-81-5
MF:C13H8F2O2
MW:234.198230743408
MDL:MFCD03839978
CID:68344
Update Time:2025-10-31

4-(3,4-Difluorophenyl)benzoic acid Chemical and Physical Properties

Names and Identifiers

    • 3',4'-Difluoro-[1,1'-biphenyl]-4-carboxylic acid
    • 3,4-Difluoro-[1,1'-biphenyl]-4'-carboxylic acid
    • 4-(3,4-difluorophenyl)benzoic acid
    • 3',4'-difluorobiphenyl-4-carboxylic acid
    • 4-biphenyl-3',4'-difluoro-carboxylic acid
    • 4-(3,4-Difluorophenyl)benzoic acid
    • MDL: MFCD03839978
    • Inchi: 1S/C13H8F2O2/c14-11-6-5-10(7-12(11)15)8-1-3-9(4-2-8)13(16)17/h1-7H,(H,16,17)
    • InChI Key: VDZUPTTUUMOUPT-UHFFFAOYSA-N
    • SMILES: FC1=C(C=CC(=C1)C1C=CC(C(=O)O)=CC=1)F

Computed Properties

  • Exact Mass: 234.04900
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 17
  • Rotatable Bond Count: 2

Experimental Properties

  • PSA: 37.30000
  • LogP: 3.33000

4-(3,4-Difluorophenyl)benzoic acid Security Information

4-(3,4-Difluorophenyl)benzoic acid Customs Data

  • HS CODE:2916399090
  • Customs Data:

    China Customs Code:

    2916399090

    Overview:

    2916399090 Other aromatic monocarboxylic acids. VAT:17.0% Tax refund rate:9.0% Regulatory conditions:nothing MFN tariff:6.5% general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to, Acrylic acid\Acrylates or esters shall be packaged clearly

    Summary:

    2916399090 other aromatic monocarboxylic acids, their anhydrides, halides, peroxides, peroxyacids and their derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%

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Additional information on 4-(3,4-Difluorophenyl)benzoic acid

Professional Introduction to 4-(3,4-Difluorophenyl)benzoic acid (CAS No. 505082-81-5)

4-(3,4-Difluorophenyl)benzoic acid, identified by the Chemical Abstracts Service Number (CAS No.) 505082-81-5, is a specialized organic compound that has garnered significant attention in the field of pharmaceutical chemistry and medicinal research. This benzoic acid derivative features a unique structural motif characterized by a benzene ring substituted with a 3,4-difluorophenyl group. The presence of fluorine atoms at the 3 and 4 positions introduces distinct electronic and steric properties, making this compound a promising candidate for various applications in drug discovery and molecular recognition.

The 3,4-difluorophenyl moiety is particularly noteworthy due to its ability to modulate the reactivity and binding affinity of the molecule. Fluorine atoms are well-known for their ability to enhance metabolic stability, improve lipophilicity, and influence receptor interactions. These attributes have made 4-(3,4-Difluorophenyl)benzoic acid a valuable scaffold in the development of novel therapeutic agents. Recent studies have highlighted its potential in addressing a range of biological targets, including enzymes and receptors involved in inflammatory pathways, neurodegenerative diseases, and cancer.

In the realm of drug design, 4-(3,4-Difluorophenyl)benzoic acid has been explored as a key intermediate in synthesizing small-molecule inhibitors. Its structural framework allows for facile modifications at multiple positions, enabling chemists to fine-tune pharmacokinetic and pharmacodynamic properties. For instance, derivatives of this compound have shown promise in inhibiting cyclooxygenase (COX) enzymes, which are pivotal in mediating pain and inflammation. The fluorinated aromatic ring enhances binding interactions with the enzyme active site, leading to increased potency and selectivity.

Moreover, the CAS No. 505082-81-5 designation ensures precise identification and traceability of this compound in research and industrial settings. This level of specificity is crucial for ensuring reproducibility in experiments and compliance with regulatory standards. The compound’s stability under various storage conditions further adds to its utility as a reliable building block in synthetic chemistry.

Recent advancements in computational chemistry have enabled more efficient virtual screening of compounds like 4-(3,4-Difluorophenyl)benzoic acid. Molecular docking studies have revealed its potential as a scaffold for developing kinase inhibitors, particularly those targeting aberrantly activated signaling pathways in cancer cells. The electron-withdrawing nature of the 3,4-difluorophenyl group facilitates optimal interactions with hinge regions of protein targets, enhancing drug-like properties such as binding affinity and residence time.

The pharmaceutical industry has also shown interest in 4-(3,4-Difluorophenyl)benzoic acid for its potential applications in treating neurological disorders. Preclinical studies indicate that derivatives of this compound may modulate neurotransmitter release and receptor activity, offering a novel approach to managing conditions such as Alzheimer’s disease and Parkinson’s disease. The ability of fluorine substituents to prolong blood-brain barrier penetration further enhances its appeal as a candidate for central nervous system (CNS) drug development.

In addition to its therapeutic potential, 4-(3,4-Difluorophenyl)benzoic acid has found utility in materials science and agrochemical research. Its unique electronic properties make it suitable for designing organic semiconductors and luminescent materials. Furthermore, fluorinated benzoic acids are increasingly being explored as intermediates in synthesizing pesticides with improved efficacy and environmental compatibility.

The synthesis of 4-(3,4-Difluorophenyl)benzoic acid typically involves multi-step organic reactions starting from commercially available precursors such as 3,4-difluorobenzaldehyde or 3,4-difluorobenzoic acid. Advanced catalytic methods have been developed to streamline these processes while maintaining high yields and purity standards. These synthetic strategies are critical for producing sufficient quantities of the compound for both research purposes and potential commercial applications.

As research continues to uncover new biological activities associated with fluorinated aromatic compounds, the importance of CAS No. 505082-81-5 as a reference point cannot be overstated. Collaborative efforts between academic institutions and pharmaceutical companies are driving innovation in this area, leading to the discovery of novel therapeutics with significant societal impact.

In conclusion, 4-(3,4-Difluorophenyl)benzoic acid represents a versatile and promising compound with diverse applications across multiple scientific disciplines. Its unique structural features combined with its synthetic accessibility make it an indispensable tool for researchers striving to develop innovative solutions to complex biological challenges.

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