Cas no 114973-01-2 (Methyl 6-(bromomethyl)-2-hydroxy-4-methoxy-3-methylbenzoate)

Methyl 6-(bromomethyl)-2-hydroxy-4-methoxy-3-methylbenzoate is a brominated aromatic ester with a molecular formula of C??H??BrO?. This compound features a reactive bromomethyl group, making it a versatile intermediate in organic synthesis, particularly for nucleophilic substitution reactions. The presence of hydroxyl and methoxy substituents enhances its utility in constructing complex molecular frameworks, such as pharmaceuticals and agrochemicals. Its crystalline form and well-defined structure ensure consistent reactivity and purity, facilitating precise synthetic applications. The compound’s stability under controlled conditions and compatibility with various reaction conditions make it a valuable reagent in medicinal chemistry and material science research.
Methyl 6-(bromomethyl)-2-hydroxy-4-methoxy-3-methylbenzoate structure
114973-01-2 structure
Product Name:Methyl 6-(bromomethyl)-2-hydroxy-4-methoxy-3-methylbenzoate
CAS No:114973-01-2
MF:C11H13BrO4
MW:289.122523069382
CID:1092604
PubChem ID:13963316
Update Time:2025-05-21

Methyl 6-(bromomethyl)-2-hydroxy-4-methoxy-3-methylbenzoate Chemical and Physical Properties

Names and Identifiers

    • Methyl 6-(bromomethyl)-2-hydroxy-4-methoxy-3-methylbenzoate
    • Methyl6-(bromomethyl)-2-hydroxy-4-methoxy-3-methylbenzoate
    • 114973-01-2
    • Inchi: 1S/C11H13BrO4/c1-6-8(15-2)4-7(5-12)9(10(6)13)11(14)16-3/h4,13H,5H2,1-3H3
    • InChI Key: JKDIFVPWBPFFLP-UHFFFAOYSA-N
    • SMILES: BrCC1C=C(C(C)=C(C=1C(=O)OC)O)OC

Computed Properties

  • Exact Mass: 287.99972g/mol
  • Monoisotopic Mass: 287.99972g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 16
  • Rotatable Bond Count: 4
  • Complexity: 246
  • 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: 2.9
  • Topological Polar Surface Area: 55.8?2

Methyl 6-(bromomethyl)-2-hydroxy-4-methoxy-3-methylbenzoate Pricemore >>

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Additional information on Methyl 6-(bromomethyl)-2-hydroxy-4-methoxy-3-methylbenzoate

Comprehensive Overview of Methyl 6-(bromomethyl)-2-hydroxy-4-methoxy-3-methylbenzoate (CAS No. 114973-01-2)

Methyl 6-(bromomethyl)-2-hydroxy-4-methoxy-3-methylbenzoate (CAS No. 114973-01-2) is a specialized organic compound widely utilized in pharmaceutical intermediates, agrochemical synthesis, and advanced material research. Its unique molecular structure, featuring a bromomethyl group and a methoxy substitution, makes it a versatile building block for designing complex molecules. Researchers and industries value this compound for its reactivity and potential applications in drug discovery, particularly in modifying bioactive scaffolds.

In recent years, the demand for Methyl 6-(bromomethyl)-2-hydroxy-4-methoxy-3-methylbenzoate has surged due to its role in developing small-molecule inhibitors and bioconjugation techniques. With the rise of precision medicine and targeted drug delivery, this compound's ability to act as a linker or functional group donor has garnered significant attention. Its CAS No. 114973-01-2 is frequently searched in academic databases, reflecting its relevance in organic synthesis and medicinal chemistry.

The compound's hydroxy and methoxy groups contribute to its solubility in polar solvents, facilitating its use in green chemistry applications. Environmental concerns have driven interest in sustainable synthesis methods, and Methyl 6-(bromomethyl)-2-hydroxy-4-methoxy-3-methylbenzoate is often explored in catalyst-free reactions or microwave-assisted synthesis. These approaches align with the global push toward reducing hazardous waste in chemical manufacturing.

Analytical techniques such as HPLC, NMR, and mass spectrometry are critical for characterizing CAS No. 114973-01-2. Purity and stability are paramount, especially when the compound is employed in high-throughput screening or combinatorial chemistry. Suppliers and researchers emphasize rigorous quality control to ensure reproducibility in downstream applications, addressing common queries about storage conditions and shelf life.

Emerging trends in AI-driven drug design have further highlighted the importance of Methyl 6-(bromomethyl)-2-hydroxy-4-methoxy-3-methylbenzoate. Computational models often incorporate its structural motifs to predict novel pharmacophores or optimize ADME properties. This synergy between experimental and in silico research underscores the compound's enduring value in modern chemistry.

In summary, Methyl 6-(bromomethyl)-2-hydroxy-4-methoxy-3-methylbenzoate (CAS No. 114973-01-2) bridges traditional synthesis and cutting-edge innovations. Its multifaceted applications—from drug development to material science—make it a cornerstone in contemporary research. As industries prioritize efficiency and sustainability, this compound will likely remain a focal point in scientific exploration.

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