Cas no 425379-16-4 (2-Bromo-3-fluorobenzonitrile)

2-Bromo-3-fluorobenzonitrile is a halogenated aromatic compound featuring both bromine and fluorine substituents on a benzonitrile scaffold. This structure makes it a valuable intermediate in organic synthesis, particularly in cross-coupling reactions such as Suzuki-Miyaura or Buchwald-Hartwig aminations, where the bromo group serves as a reactive site. The electron-withdrawing nitrile and fluorine groups enhance its utility in constructing complex heterocycles or pharmaceuticals. Its high purity and stability under standard conditions ensure reliable performance in research and industrial applications. The compound is commonly used in medicinal chemistry for the development of bioactive molecules due to its versatile reactivity profile.
2-Bromo-3-fluorobenzonitrile structure
2-Bromo-3-fluorobenzonitrile structure
Product Name:2-Bromo-3-fluorobenzonitrile
CAS No:425379-16-4
MF:C7H3BrFN
MW:200.0078
MDL:MFCD07368773
CID:328447
PubChem ID:2783393
Update Time:2025-08-05

2-Bromo-3-fluorobenzonitrile Chemical and Physical Properties

Names and Identifiers

    • 2-Bromo-3-fluorobenzonitrile
    • Benzonitrile,2-bromo-3-fluoro-
    • C7H3BrFN
    • 2-Bromo-3-fluoro-benzonitrile
    • 2-bromo-3-fluorobenzenecarbonitrile
    • PubChem4702
    • KSC494A0D
    • 2-bromo-3- fluorobenzonitrile
    • Benzonitrile, 2-bromo-3-fluoro-
    • DBECKESJFGWYFN-UHFFFAOYSA-N
    • WT505
    • TD1102
    • SBB064429
    • PC9948
    • AS01619
    • AM61532
    • TRA0067036
    • RP25745
    • CM12961
    • FCH1322399
    • AB32074
    • S
    • 425379-16-4
    • MFCD07368773
    • AKOS015834903
    • DB-002583
    • PS-8223
    • DTXSID60382632
    • CS-W003386
    • SCHEMBL185325
    • SY016519
    • AC-4027
    • J-508221
    • MDL: MFCD07368773
    • Inchi: 1S/C7H3BrFN/c8-7-5(4-10)2-1-3-6(7)9/h1-3H
    • InChI Key: DBECKESJFGWYFN-UHFFFAOYSA-N
    • SMILES: BrC1C(=C([H])C([H])=C([H])C=1C#N)F

Computed Properties

  • Exact Mass: 198.94300
  • Monoisotopic Mass: 198.943
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 10
  • Rotatable Bond Count: 0
  • Complexity: 162
  • 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: 23.8
  • XLogP3: 2.4

Experimental Properties

  • Color/Form: No data avaiable
  • Density: 1.69
  • Melting Point: 60.2-61.3°C
  • Boiling Point: 252.8℃ at 760 mmHg
  • Flash Point: 106.7℃
  • Refractive Index: 1.577
  • PSA: 23.79000
  • LogP: 2.45988
  • Vapor Pressure: No data available

2-Bromo-3-fluorobenzonitrile Customs Data

  • HS CODE:2926909090
  • Customs Data:

    China Customs Code:

    2926909090

    Overview:

    2926909090 Other nitrile based compounds. VAT:17.0% Tax refund rate:9.0% Regulatory conditions:nothing MFN tariff:6.5% general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to

    Summary:

    HS:2926909090 other nitrile-function compounds VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%

2-Bromo-3-fluorobenzonitrile Pricemore >>

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2-Bromo-3-fluorobenzonitrile Production Method

Additional information on 2-Bromo-3-fluorobenzonitrile

Comprehensive Guide to 2-Bromo-3-fluorobenzonitrile (CAS No. 425379-16-4): Properties, Applications, and Market Insights

2-Bromo-3-fluorobenzonitrile (CAS No. 425379-16-4) is a halogenated aromatic compound widely used in pharmaceutical and agrochemical research. Its unique molecular structure, featuring both bromine and fluorine substituents on a benzonitrile backbone, makes it a versatile intermediate for synthesizing complex molecules. Researchers often search for "2-Bromo-3-fluorobenzonitrile synthesis" or "CAS 425379-16-4 applications," reflecting its importance in modern organic chemistry.

The compound's physicochemical properties include a molecular weight of 200.02 g/mol and a melting point range of 85-89°C. Its solubility profile shows moderate dissolution in organic solvents like dichloromethane and acetone, which is crucial for its handling in laboratory settings. Recent publications highlight its role in developing fluorinated pharmaceuticals, a growing trend in drug discovery due to improved metabolic stability.

In the pharmaceutical industry, 2-Bromo-3-fluorobenzonitrile serves as a key building block for kinase inhibitors and PET radiotracers. The presence of both halogen atoms allows for selective cross-coupling reactions, making it valuable for creating molecular diversity. Current research focuses on its application in cancer therapeutics, particularly in developing tyrosine kinase inhibitors targeting specific oncogenic pathways.

The agrochemical sector utilizes this compound in synthesizing novel pesticides with improved environmental profiles. Its fluorine substitution enhances biological activity while maintaining favorable degradation characteristics. Manufacturers are increasingly interested in "halogenated benzonitrile derivatives" as sustainable crop protection agents.

From a market perspective, the demand for 2-Bromo-3-fluorobenzonitrile has grown steadily, with Asia-Pacific emerging as the leading production region. Quality standards require ≥98% purity for most applications, and suppliers often provide detailed analytical certificates including HPLC and NMR data. The global market is projected to expand at 6-8% CAGR, driven by increased R&D in precision medicine and green chemistry initiatives.

Handling CAS 425379-16-4 requires standard laboratory precautions. While not classified as hazardous under normal conditions, proper personal protective equipment (PPE) including gloves and safety goggles is recommended. Storage should be in cool, dry conditions away from strong oxidizers to maintain stability.

Recent innovations include its use in metal-organic frameworks (MOFs) for gas storage applications. The compound's ability to coordinate with transition metals through its nitrile group opens possibilities in materials science. Researchers are exploring its potential in creating luminescent materials for optoelectronic devices.

Environmental considerations for 2-Bromo-3-fluorobenzonitrile focus on responsible waste management. Modern green synthesis methods aim to minimize halogen waste through catalytic processes. The compound's biodegradation profile is currently under study to assess its environmental impact.

For analytical purposes, GC-MS and LC-MS are commonly employed to verify purity. The distinctive mass fragmentation pattern of halogenated benzonitriles allows for reliable identification. Many laboratories seek "2-Bromo-3-fluorobenzonitrile spectral data" for method development and quality control.

Future applications may include its use in battery electrolytes and polymer additives. The compound's thermal stability and electronic properties make it interesting for energy storage research. Patent activity suggests growing interest in its derivatives for electronic materials.

When sourcing 2-Bromo-3-fluorobenzonitrile, buyers should verify supplier credentials and request batch-specific certificates. Current market prices range between $150-$250 per gram depending on purity and quantity. Some suppliers offer "custom synthesis services" for modified derivatives to meet specific research needs.

Academic interest continues to grow, with over 50 publications referencing CAS 425379-16-4 in the past five years. Its versatility in medicinal chemistry and materials science ensures ongoing relevance. Researchers frequently inquire about "2-Bromo-3-fluorobenzonitrile reaction conditions" for specific transformations.

In summary, 2-Bromo-3-fluorobenzonitrile represents an important chemical building block with diverse applications across multiple industries. Its unique combination of halogen substituents and nitrile functionality provides numerous synthetic possibilities, making it a valuable compound for advanced research and development projects.

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