Cas no 773135-56-1 (2,3-Difluoro-4-methylbenzoic Acid Ethyl Ester)

2,3-Difluoro-4-methylbenzoic Acid Ethyl Ester is a fluorinated aromatic ester with applications in pharmaceutical and agrochemical synthesis. Its structure, featuring two fluorine substituents and a methyl group on the benzoic acid core, enhances reactivity and selectivity in coupling reactions. The ethyl ester group improves solubility in organic solvents, facilitating handling in synthetic workflows. This compound serves as a versatile intermediate for constructing complex molecules, particularly in the development of bioactive compounds. Its stability under standard conditions and well-defined reactivity profile make it a reliable building block for researchers in medicinal chemistry and material science.
2,3-Difluoro-4-methylbenzoic Acid Ethyl Ester structure
773135-56-1 structure
Product Name:2,3-Difluoro-4-methylbenzoic Acid Ethyl Ester
CAS No:773135-56-1
MF:C10H10F2O2
MW:200.182010173798
MDL:MFCD06204526
CID:552119
PubChem ID:45096704
Update Time:2025-06-08

2,3-Difluoro-4-methylbenzoic Acid Ethyl Ester Chemical and Physical Properties

Names and Identifiers

    • Benzoic acid,2,3-difluoro-4-methyl-, ethyl ester
    • Benzoic acid, 2,3-difluoro-4-methyl-, ethyl ester (9CI)
    • 2,3-Difluoro-4-methylbenzoic acid ethyl ester
    • BTRWDPFKMBCWDA-UHFFFAOYSA-N
    • DTXSID701233841
    • MFCD06204526
    • 773135-56-1
    • 2,3-Difluoro-4-methyl-benzoic acid ethyl ester
    • AKOS027415197
    • AT22319
    • AB92761
    • Benzoic acid, 2,3-difluoro-4-methyl-, ethyl ester
    • ethyl 2,3-difluoro-4-methylbenzoate
    • SCHEMBL14941129
    • CS-0194154
    • 2,3-Difluoro-4-methylbenzoic Acid Ethyl Ester
    • MDL: MFCD06204526
    • Inchi: 1S/C10H10F2O2/c1-3-14-10(13)7-5-4-6(2)8(11)9(7)12/h4-5H,3H2,1-2H3
    • InChI Key: BTRWDPFKMBCWDA-UHFFFAOYSA-N
    • SMILES: FC1C(=C(C)C=CC=1C(=O)OCC)F

Computed Properties

  • Exact Mass: 200.065
  • Monoisotopic Mass: 200.065
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 14
  • Rotatable Bond Count: 3
  • Complexity: 208
  • 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
  • Topological Polar Surface Area: 26.3A^2
  • XLogP3: 2.7

2,3-Difluoro-4-methylbenzoic Acid Ethyl Ester Pricemore >>

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Additional information on 2,3-Difluoro-4-methylbenzoic Acid Ethyl Ester

Professional Introduction to 2,3-Difluoro-4-methylbenzoic Acid Ethyl Ester (CAS No. 773135-56-1) and Its Recent Research Applications

2,3-Difluoro-4-methylbenzoic Acid Ethyl Ester, identified by the chemical identifier CAS No. 773135-56-1, is a fluorinated aromatic compound that has garnered significant attention in the field of pharmaceutical chemistry and medicinal biology due to its unique structural properties and potential biological activities. This compound belongs to the class of substituted benzoic acids, which are widely recognized for their diverse pharmacological effects. The presence of both fluoro and methyl substituents in its molecular framework imparts distinct electronic and steric characteristics, making it a valuable scaffold for the development of novel therapeutic agents.

The ethyl ester derivative of this compound not only enhances its solubility in organic solvents but also modulates its metabolic stability, which are critical factors in drug design. In recent years, the interest in fluorinated aromatic compounds has surged due to their ability to improve binding affinity, metabolic stability, and pharmacokinetic profiles of drug candidates. The fluorine atom, a key structural feature of this compound, is known to enhance the lipophilicity and binding interactions with biological targets, thereby increasing the efficacy of potential drugs.

Recent studies have highlighted the pharmaceutical significance of 2,3-Difluoro-4-methylbenzoic Acid Ethyl Ester in the development of anti-inflammatory and anti-cancer agents. Researchers have demonstrated that modifications in the aromatic ring can lead to significant changes in biological activity. For instance, the introduction of fluorine atoms at specific positions can alter electron distribution, leading to enhanced interactions with enzymes and receptors involved in disease pathways. This compound has been explored as a precursor in synthesizing novel molecules targeting inflammatory cytokines and signaling pathways.

In oncology research, 2,3-Difluoro-4-methylbenzoic Acid Ethyl Ester has been investigated for its potential role in inhibiting key enzymes involved in tumor growth and metastasis. The fluorinated benzoic acid derivatives are particularly interesting because they can mimic natural substrates while exhibiting higher selectivity towards cancer cells. Preliminary studies suggest that this compound may interfere with critical metabolic pathways in cancer cells, such as fatty acid synthesis and cholesterol biosynthesis, without affecting normal cells. This selective toxicity makes it a promising candidate for further development into an anti-cancer therapeutic.

The chemical synthesis of 2,3-Difluoro-4-methylbenzoic Acid Ethyl Ester involves multi-step organic reactions that require precise control over reaction conditions to ensure high yield and purity. Advanced synthetic methodologies, including catalytic hydrogenation and palladium-catalyzed cross-coupling reactions, have been employed to introduce the fluorine and methyl groups at desired positions on the benzene ring. The use of modern spectroscopic techniques such as NMR spectroscopy and mass spectrometry ensures accurate structural elucidation and purity assessment of the final product.

From a biological chemistry perspective, understanding the interactions between this compound and biological targets is crucial for optimizing its therapeutic potential. Computational modeling techniques, such as molecular docking simulations, have been utilized to predict how 2,3-Difluoro-4-methylbenzoic Acid Ethyl Ester interacts with proteins and enzymes. These studies provide insights into the binding affinities and mechanisms of action, guiding medicinal chemists in designing analogs with improved pharmacological properties.

The pharmaceutical industry has shown increasing interest in fluorinated compounds due to their favorable pharmacokinetic profiles. The ability of fluoroaromatics to enhance drug bioavailability and reduce degradation by metabolic enzymes makes them attractive for drug development. 2,3-Difluoro-4-methylbenzoic Acid Ethyl Ester exemplifies this trend by combining structural features that are known to improve drug-like properties while maintaining biological activity.

In conclusion,2,3-Difluoro-4-methylbenzoic Acid Ethyl Ester (CAS No. 773135-56-1) represents a significant advancement in pharmaceutical chemistry with its unique structural features and potential therapeutic applications. Ongoing research continues to uncover new ways this compound can be utilized in drug development, particularly in addressing inflammatory diseases and cancer. As our understanding of fluorinated compounds grows,2,3-Difluoro-4-methylbenzoic Acid Ethyl Ester is poised to play a pivotal role in shaping future therapeutic strategies.

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