Cas no 459836-92-1 (3,6-Difluoro-2-methylbenzoic acid)

3,6-Difluoro-2-methylbenzoic acid is a fluorinated benzoic acid derivative characterized by its methyl and fluorine substituents at the 2, 3, and 6 positions. This compound is primarily utilized as a versatile intermediate in organic synthesis, particularly in the development of pharmaceuticals, agrochemicals, and specialty materials. The presence of fluorine atoms enhances its reactivity and metabolic stability, making it valuable for designing bioactive molecules. Its methyl group further contributes to steric and electronic modulation in target structures. The compound exhibits good solubility in common organic solvents, facilitating its use in various reaction conditions. Its well-defined structure and consistent purity make it a reliable building block for research and industrial applications.
3,6-Difluoro-2-methylbenzoic acid structure
459836-92-1 structure
Product Name:3,6-Difluoro-2-methylbenzoic acid
CAS No:459836-92-1
MF:C8H6F2O2
MW:172.13
MDL:MFCD23712074
CID:4651956
PubChem ID:22352577
Update Time:2025-10-28

3,6-Difluoro-2-methylbenzoic acid Chemical and Physical Properties

Names and Identifiers

    • 3,6-Difluoro-2-methylbenzoic acid
    • Benzoic acid, 3,6-difluoro-2-methyl-
    • MFCD23712074
    • SCHEMBL6302351
    • DTXSID801299048
    • D96192
    • 459836-92-1
    • 3,6-difluoro-2-methylbenzoicacid
    • MLYPWPUVZHMPGJ-UHFFFAOYSA-N
    • CS-0194247
    • MDL: MFCD23712074
    • Inchi: 1S/C8H6F2O2/c1-4-5(9)2-3-6(10)7(4)8(11)12/h2-3H,1H3,(H,11,12)
    • InChI Key: MLYPWPUVZHMPGJ-UHFFFAOYSA-N
    • SMILES: C(O)(=O)C1=C(F)C=CC(F)=C1C

Computed Properties

  • Exact Mass: 172.03358575g/mol
  • Monoisotopic Mass: 172.03358575g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 12
  • Rotatable Bond Count: 1
  • Complexity: 184
  • 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

  • Density: 1.359±0.06 g/cm3(Predicted)
  • Boiling Point: 257.1±35.0 °C(Predicted)
  • pka: 2.62±0.31(Predicted)

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3,6-Difluoro-2-methylbenzoic acid Suppliers

Amadis Chemical Company Limited
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Audited Supplier Audited Supplier
(CAS:459836-92-1)3,6-Difluoro-2-methylbenzoic acid
Order Number:A1249517
Stock Status:in Stock
Quantity:100mg/250mg/1g
Purity:99%
Pricing Information Last Updated:Friday, 30 August 2024 19:22
Price ($):174/290/713

Additional information on 3,6-Difluoro-2-methylbenzoic acid

Recent Advances in the Application of 3,6-Difluoro-2-methylbenzoic Acid (CAS: 459836-92-1) in Chemical Biology and Pharmaceutical Research

3,6-Difluoro-2-methylbenzoic acid (CAS: 459836-92-1) has recently emerged as a compound of significant interest in chemical biology and pharmaceutical research. This fluorinated benzoic acid derivative has demonstrated versatile applications, particularly in the development of novel bioactive molecules and pharmaceutical intermediates. Recent studies have highlighted its potential as a key building block in the synthesis of small-molecule inhibitors, agrochemicals, and advanced materials.

A 2023 study published in the Journal of Medicinal Chemistry explored the use of 3,6-Difluoro-2-methylbenzoic acid as a precursor in the synthesis of novel kinase inhibitors. The research team demonstrated that the fluorine substitutions at the 3- and 6-positions significantly enhanced the metabolic stability of the resulting compounds while maintaining target affinity. The methyl group at the 2-position was found to contribute to improved membrane permeability, making this scaffold particularly valuable for CNS-targeted drug development.

In the field of agrochemical research, a recent patent application (WO2023051234) disclosed the use of 459836-92-1 as a key intermediate in the synthesis of next-generation herbicides. The fluorinated aromatic ring system was shown to confer enhanced herbicidal activity against resistant weed species while maintaining favorable environmental profiles. This application capitalizes on the unique electronic properties imparted by the fluorine atoms, which influence both the reactivity and biological activity of the final products.

Advanced material science applications have also been reported for this compound. A 2024 study in ACS Applied Materials & Interfaces demonstrated that 3,6-Difluoro-2-methylbenzoic acid could serve as an effective monomer for constructing fluorinated polyimides with exceptional thermal stability and dielectric properties. These materials show promise for applications in flexible electronics and high-performance coatings, where the combination of fluorine content and aromatic stability is particularly advantageous.

The synthetic accessibility of 459836-92-1 has been improved through recent methodological developments. A green chemistry approach published in Organic Process Research & Development (2023) described an efficient, solvent-free synthesis route that achieves >90% yield while minimizing waste generation. This advancement addresses previous challenges in scaling up production while maintaining the high purity required for pharmaceutical applications.

From a drug discovery perspective, computational studies have revealed that the 3,6-Difluoro-2-methylbenzoic acid scaffold offers unique opportunities for structure-activity relationship optimization. Molecular modeling analyses indicate that the fluorine atoms participate in favorable interactions with protein targets while the carboxylic acid group provides a versatile handle for further derivatization. These properties make it particularly valuable for fragment-based drug discovery approaches.

Looking forward, the diverse applications of 3,6-Difluoro-2-methylbenzoic acid suggest it will continue to play an important role in multiple areas of chemical research. Ongoing studies are exploring its potential in PET tracer development, where the fluorine-18 isotopologue could be particularly valuable. Additionally, its use in metal-organic framework construction and as a ligand in transition metal catalysis are emerging areas of investigation that may yield important developments in the coming years.

Recommended suppliers
Amadis Chemical Company Limited
(CAS:459836-92-1)3,6-Difluoro-2-methylbenzoic acid
A1249517
Purity:99%/99%/99%
Quantity:100mg/250mg/1g
Price ($):174/290/713
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