Cas no 749230-45-3 (3,4-Difluoro-5-hydroxybenzoic acid)

3,4-Difluoro-5-hydroxybenzoic acid is a fluorinated benzoic acid derivative featuring hydroxyl and carboxylic acid functional groups at the 5- and 1-positions, respectively, along with fluorine substitutions at the 3- and 4-positions. This structural configuration enhances its utility as a versatile intermediate in pharmaceutical and agrochemical synthesis, where fluorine incorporation often improves metabolic stability and bioavailability. The presence of both electron-withdrawing (fluoro) and electron-donating (hydroxy) groups enables selective reactivity in cross-coupling and derivatization reactions. Its high purity and well-defined structure make it suitable for research applications, particularly in the development of bioactive compounds. The compound is typically supplied as a crystalline solid with documented analytical data (e.g., NMR, HPLC) to ensure reproducibility.
3,4-Difluoro-5-hydroxybenzoic acid structure
749230-45-3 structure
Product Name:3,4-Difluoro-5-hydroxybenzoic acid
CAS No:749230-45-3
MF:C7H4F2O3
MW:174.101669311523
MDL:MFCD04972452
CID:1039608
PubChem ID:12105144
Update Time:2025-06-12

3,4-Difluoro-5-hydroxybenzoic acid Chemical and Physical Properties

Names and Identifiers

    • 3,4-Difluoro-5-hydroxybenzoic acid
    • 3-HYDROXY-4,5-DIFLUOROBENZOIC ACID
    • 4,5-Difluoro-3-hydroxybenzoic acid
    • AB21040
    • AG-A-64156
    • ANW-71170
    • CTK7I7226
    • MolPort-005-934-081
    • WT496
    • 749230-45-3
    • 3,4-Difluoro-5-hydroxybenzoicacid
    • SCHEMBL26690845
    • AKOS006292683
    • SY344827
    • CS-0455475
    • E84713
    • MFCD04972452
    • DS-4257
    • A865774
    • DTXSID80477670
    • DB-330886
    • MDL: MFCD04972452
    • Inchi: 1S/C7H4F2O3/c8-4-1-3(7(11)12)2-5(10)6(4)9/h1-2,10H,(H,11,12)
    • InChI Key: MJJFPTDSRAEDCC-UHFFFAOYSA-N
    • SMILES: FC1C(=CC(C(=O)O)=CC=1O)F

Computed Properties

  • Exact Mass: 174.01282
  • Monoisotopic Mass: 174.01285031g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 12
  • Rotatable Bond Count: 1
  • Complexity: 186
  • 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: 1.3
  • Topological Polar Surface Area: 57.5?2

Experimental Properties

  • PSA: 57.53

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Additional information on 3,4-Difluoro-5-hydroxybenzoic acid

Comprehensive Overview of 3,4-Difluoro-5-hydroxybenzoic acid (CAS No. 749230-45-3): Properties, Applications, and Research Insights

3,4-Difluoro-5-hydroxybenzoic acid (CAS No. 749230-45-3) is a fluorinated benzoic acid derivative gaining attention in pharmaceutical and agrochemical research due to its unique structural properties. This compound features a hydroxyl group and two fluorine atoms strategically positioned on the aromatic ring, enhancing its reactivity and potential as a building block for advanced small-molecule drugs and specialty chemicals. Researchers are increasingly exploring its role in medicinal chemistry, particularly in designing enzyme inhibitors and bioactive intermediates.

The growing demand for fluorinated organic compounds in drug development has propelled interest in 749230-45-3. Fluorination often improves metabolic stability and membrane permeability, making this compound valuable for optimizing drug candidates. Recent studies highlight its utility in synthesizing kinase inhibitors, a hot topic in oncology research. Users searching for "fluorinated benzoic acid derivatives" or "CAS 749230-45-3 applications" will find this compound relevant to cutting-edge therapeutic strategies.

From a synthetic chemistry perspective, 3,4-Difluoro-5-hydroxybenzoic acid serves as a versatile intermediate. Its carboxylic acid functionality allows for easy derivatization via esterification or amide coupling, while the hydroxyl group enables further functionalization. These characteristics align with current trends in fragment-based drug design (FBDD), where modular scaffolds are prized. Laboratories focusing on high-throughput screening often catalog such compounds for structure-activity relationship (SAR) studies.

Environmental and regulatory considerations surrounding fluorinated compounds have also driven recent inquiries. While 749230-45-3 isn’t classified as hazardous under major chemical inventories, its eco-friendly synthesis methods are being investigated—a response to the pharmaceutical industry’s push toward green chemistry. This aligns with frequent searches like "sustainable fluorochemical production" and "benzoic acid derivative safety profiles."

Analytical characterization of 3,4-Difluoro-5-hydroxybenzoic acid typically involves HPLC purification, NMR spectroscopy, and mass spectrometry—techniques commonly queried by quality control specialists. The compound’s melting point and solubility data are critical for formulation scientists, another frequent search cohort. Suppliers often highlight these physicochemical properties to assist researchers in process optimization.

Emerging applications in material science further broaden the relevance of CAS 749230-45-3. Its potential as a monomer for high-performance polymers with enhanced thermal stability resonates with nanotechnology trends. Such interdisciplinary connections address search intent around "fluorinated aromatic monomers" and "specialty polymer precursors," demonstrating the compound’s versatility beyond life sciences.

In summary, 3,4-Difluoro-5-hydroxybenzoic acid represents a multifaceted tool for modern chemistry. Its dual functionality, combined with fluorine’s electronic effects, makes it indispensable for researchers tackling challenges in drug discovery, materials engineering, and synthetic methodology development. As the scientific community prioritizes targeted molecular design, this compound’s profile will continue to expand across peer-reviewed literature and industrial applications.

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