Cas no 123688-59-5 (4-Bromo-3,5-difluorobenzonitrile)

4-Bromo-3,5-difluorobenzonitrile is a fluorinated aromatic compound featuring both bromine and nitrile functional groups, making it a versatile intermediate in organic synthesis. Its distinct substitution pattern (bromo and difluoro groups at the 3,5-positions) enhances reactivity in cross-coupling reactions, such as Suzuki or Buchwald-Hartwig couplings, while the nitrile group offers further derivatization potential. The electron-withdrawing fluorine atoms improve stability and influence regioselectivity in electrophilic substitutions. This compound is particularly valuable in pharmaceutical and agrochemical research, where precise halogenated scaffolds are required. High purity and consistent quality ensure reliable performance in demanding synthetic applications.
4-Bromo-3,5-difluorobenzonitrile structure
123688-59-5 structure
Product Name:4-Bromo-3,5-difluorobenzonitrile
CAS No:123688-59-5
MF:C7H2BrF2N
MW:217.998287677765
MDL:MFCD11845964
CID:1011177
PubChem ID:14794290
Update Time:2025-10-11

4-Bromo-3,5-difluorobenzonitrile Chemical and Physical Properties

Names and Identifiers

    • 4-Bromo-3,5-difluorobenzonitrile
    • 3,5-Difluoro-4-Bromobenzonitrile
    • 2-bromo-5-cyano-1,3-difluorobenzene
    • AGN-PC-002KM2
    • Benzonitrile, 4-bromo-3,5-difluoro-
    • KB-72164
    • SureCN9339552
    • 123688-59-5
    • DS-15494
    • DB-316339
    • SCHEMBL9339552
    • 3,5-difluoro-4-bromobenzonitrile;4-bromo-3,5-difluorobenzonitrile;
    • DTXSID70564129
    • 4-Bromo-3,5-difluoro-Benzonitrile
    • YEA68859
    • AKOS022179349
    • CS-0098713
    • MFCD11845964
    • LRMUGJVHRUVMHP-UHFFFAOYSA-N
    • SY065800
    • MDL： MFCD11845964
    • Inchi： 1S/C7H2BrF2N/c8-7-5(9)1-4(3-11)2-6(7)10/h1-2H
    • InChI Key： LRMUGJVHRUVMHP-UHFFFAOYSA-N
    • SMILES： BrC1C(=CC(C#N)=CC=1F)F

Computed Properties

  • Exact Mass: 216.93386
  • Monoisotopic Mass: 216.93387g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 11
  • Rotatable Bond Count: 0
  • Complexity: 176
  • 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: 2.5
  • Topological Polar Surface Area: 23.8?2

Experimental Properties

  • Density: 1.77±0.1 g/cm3 (20 oC 760 Torr),
  • Boiling Point: 216.5±35.0 oC (760 Torr),
  • Flash Point: 84.7±25.9 oC,
  • Solubility: Very slightly soluble (0.12 g/l) (25 o C),
  • PSA: 23.79

4-Bromo-3,5-difluorobenzonitrile Pricemore >>

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4-Bromo-3,5-difluorobenzonitrile Related Literature

Additional information on 4-Bromo-3,5-difluorobenzonitrile

Recent Advances in the Application of 4-Bromo-3,5-difluorobenzonitrile (CAS: 123688-59-5) in Chemical Biology and Pharmaceutical Research

The compound 4-Bromo-3,5-difluorobenzonitrile (CAS: 123688-59-5) has garnered significant attention in recent years due to its versatile applications in chemical biology and pharmaceutical research. This halogenated benzonitrile derivative serves as a critical building block in the synthesis of various bioactive molecules, including kinase inhibitors, agrochemicals, and materials science applications. Recent studies have highlighted its role in facilitating the development of novel therapeutic agents, particularly in the fields of oncology and neurology.

One of the most notable advancements involves the use of 4-Bromo-3,5-difluorobenzonitrile as a precursor in the synthesis of small-molecule inhibitors targeting protein kinases. A 2023 study published in the Journal of Medicinal Chemistry demonstrated its efficacy in the development of selective inhibitors for the epidermal growth factor receptor (EGFR), a key target in cancer therapy. The study reported that derivatives of this compound exhibited enhanced binding affinity and reduced off-target effects compared to traditional inhibitors, paving the way for more precise cancer treatments.

In addition to its pharmaceutical applications, 4-Bromo-3,5-difluorobenzonitrile has also been explored in materials science. Researchers have utilized its unique electronic properties to design advanced organic semiconductors and liquid crystal materials. A recent publication in Advanced Materials highlighted its role in improving the performance of organic light-emitting diodes (OLEDs), showcasing its potential beyond traditional medicinal chemistry.

Despite these promising developments, challenges remain in optimizing the synthetic routes for 4-Bromo-3,5-difluorobenzonitrile to ensure scalability and cost-effectiveness. Current research efforts are focused on developing greener and more efficient catalytic processes, as outlined in a 2024 review in Green Chemistry. These advancements are expected to further expand the compound's utility in both academic and industrial settings.

In conclusion, 4-Bromo-3,5-difluorobenzonitrile (CAS: 123688-59-5) continues to be a valuable tool in chemical biology and pharmaceutical research. Its diverse applications, from drug discovery to materials science, underscore its importance in advancing scientific and technological innovation. Future research will likely uncover even more applications for this versatile compound, solidifying its role as a cornerstone in modern chemistry.

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