Cas no 957061-14-2 (5-Bromo-2-fluoro-4-methylphenylboronic acid)

5-Bromo-2-fluoro-4-methylphenylboronic acid is a versatile boronic acid derivative commonly employed in Suzuki-Miyaura cross-coupling reactions, a key methodology in synthetic organic chemistry. Its bromo and fluoro substituents enhance reactivity and selectivity, making it valuable for constructing complex aryl-aryl bonds in pharmaceuticals, agrochemicals, and materials science. The methyl group contributes to steric and electronic tuning, improving stability and compatibility with diverse reaction conditions. This compound is particularly useful in the synthesis of biaryl scaffolds due to its reliable coupling efficiency and functional group tolerance. High purity and consistent performance make it a preferred choice for researchers in medicinal chemistry and industrial applications.
5-Bromo-2-fluoro-4-methylphenylboronic acid structure
957061-14-2 structure
Product Name:5-Bromo-2-fluoro-4-methylphenylboronic acid
CAS No:957061-14-2
MF:C7H7BBrFO2
MW:232.842684984207
MDL:MFCD09258744
CID:69676
PubChem ID:44558192
Update Time:2025-06-14

5-Bromo-2-fluoro-4-methylphenylboronic acid Chemical and Physical Properties

Names and Identifiers

    • 5-Bromo-2-fluoro-4-methylphenylboronic acid
    • (5-bromo-2-fluoro-4-methylphenyl)boronic acid
    • (5-bromo-2-fluoro-4-methyl-phenyl)boronic acid
    • 5-bromo-2-fluoro-4-methylbenzeneboronic acid
    • 5-Bromo-2-fluoro-4-methylphenylboronicacid
    • SBB071275
    • PC7275
    • VB10100
    • FCH1323665
    • SY036639
    • BC001276
    • AX8166940
    • AB0043273
    • Z1178
    • ST24044431
    • MFC
    • B-(5-Bromo-2-fluoro-4-methylphenyl)boronic acid (ACI)
    • MFCD09258744
    • J-516924
    • DTXSID50659401
    • CS-12063
    • N12174
    • CS-0047543
    • DB-029080
    • AKOS015833985
    • 957061-14-2
    • MDL: MFCD09258744
    • Inchi: 1S/C7H7BBrFO2/c1-4-2-7(10)5(8(11)12)3-6(4)9/h2-3,11-12H,1H3
    • InChI Key: HTOASIJHHJJWRV-UHFFFAOYSA-N
    • SMILES: FC1C(B(O)O)=CC(Br)=C(C)C=1

Computed Properties

  • Exact Mass: 231.97100
  • Monoisotopic Mass: 231.971
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 12
  • Rotatable Bond Count: 1
  • Complexity: 158
  • 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
  • Surface Charge: 0
  • Tautomer Count: nothing
  • XLogP3: nothing
  • Topological Polar Surface Area: 40.5

Experimental Properties

  • Density: 1.65
  • Boiling Point: 332.1 ℃ at 760 mmHg
  • Flash Point: 332.1 °C at 760 mmHg
  • Refractive Index: 1.562
  • PSA: 40.46000
  • LogP: 0.57640

5-Bromo-2-fluoro-4-methylphenylboronic acid Security Information

  • HazardClass:IRRITANT

5-Bromo-2-fluoro-4-methylphenylboronic acid Customs Data

  • HS CODE:2931900090
  • Customs Data:

    China Customs Code:

    2931900090

    Overview:

    2931900090. Other organic-Inorganic compound. VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:AB(Customs clearance form for Inbound Goods,Customs clearance form for outbound goods). MFN tariff:6.5%. general tariff:30.0%

    Summary:

    2931900090. other organo-inorganic compounds. VAT:17.0%. Tax rebate rate:13.0%. Supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward). MFN tariff:6.5%. General tariff:30.0%

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Additional information on 5-Bromo-2-fluoro-4-methylphenylboronic acid

Comprehensive Overview of 5-Bromo-2-fluoro-4-methylphenylboronic acid (CAS 957061-14-2)

5-Bromo-2-fluoro-4-methylphenylboronic acid (CAS 957061-14-2) is a highly versatile boronic acid derivative widely utilized in organic synthesis, pharmaceutical research, and material science. Its unique molecular structure, featuring a bromine and fluorine substituent alongside a methyl group, makes it a valuable intermediate for Suzuki-Miyaura cross-coupling reactions, a cornerstone of modern drug discovery and agrochemical development. This compound has garnered significant attention due to its role in constructing complex biaryl scaffolds, which are pivotal in designing kinase inhibitors and anticancer agents.

In recent years, the demand for 5-Bromo-2-fluoro-4-methylphenylboronic acid has surged alongside advancements in targeted therapy and precision medicine. Researchers frequently search for "boronic acid applications in drug synthesis" or "CAS 957061-14-2 suppliers," reflecting its commercial and scientific relevance. The compound’s stability under mild conditions and compatibility with green chemistry protocols further align with the growing emphasis on sustainable synthesis. Notably, its fluorine moiety enhances metabolic stability in drug candidates, addressing a key challenge in pharmacokinetic optimization.

The synthesis of 5-Bromo-2-fluoro-4-methylphenylboronic acid typically involves halogen-lithium exchange followed by borylation, a process optimized for high yield and purity. Analytical techniques such as HPLC, NMR, and mass spectrometry are employed to validate its structural integrity. Industries prioritize "high-purity boronic acids" and "CAS 957061-14-2 technical data" to ensure compliance with Good Manufacturing Practices (GMP). Additionally, its compatibility with flow chemistry systems has made it a candidate for automated synthesis platforms, a trending topic in process chemistry.

Beyond pharmaceuticals, 5-Bromo-2-fluoro-4-methylphenylboronic acid finds applications in OLED materials and organic electronics, where its electron-withdrawing properties tune emission spectra. Queries like "boronic acids in material science" highlight its interdisciplinary appeal. Safety data sheets emphasize proper handling to minimize exposure, though it is not classified as hazardous under standard regulations. As the scientific community explores "new boron-based catalysts," this compound’s role in C–C bond formation continues to expand, solidifying its status as a building block for innovation.

In summary, 5-Bromo-2-fluoro-4-methylphenylboronic acid (CAS 957061-14-2) exemplifies the convergence of synthetic utility and industrial applicability. Its integration into high-throughput screening libraries and combinatorial chemistry underscores its enduring value. For researchers seeking "custom boronic acid derivatives" or "CAS 957061-14-2 synthesis protocols," this compound remains a cornerstone of molecular design and chemical innovation.

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