Cas no 1428234-67-6 (6-Bromo-3-Chloro-2-Fluorobenzoic Acid)

6-Bromo-3-Chloro-2-Fluorobenzoic Acid is a halogenated benzoic acid derivative with a molecular formula of C7H3BrClFO2. This compound serves as a versatile intermediate in organic synthesis, particularly in pharmaceutical and agrochemical applications. Its distinct substitution pattern—bromo, chloro, and fluoro groups at the 6, 3, and 2 positions, respectively—enhances reactivity and selectivity in cross-coupling reactions, such as Suzuki or Buchwald-Hartwig couplings. The carboxylic acid functionality further allows for derivatization into esters, amides, or other functional groups. With high purity and stability, it is suitable for precision synthesis in research and industrial settings. Its structural features make it valuable for constructing complex molecules with tailored properties.
6-Bromo-3-Chloro-2-Fluorobenzoic Acid structure
1428234-67-6 structure
Product Name:6-Bromo-3-Chloro-2-Fluorobenzoic Acid
CAS No:1428234-67-6
MF:C7H3BrClFO2
MW:253.452924013138
MDL:MFCD23713162
CID:3168223
PubChem ID:74892429
Update Time:2025-06-15

6-Bromo-3-Chloro-2-Fluorobenzoic Acid Chemical and Physical Properties

Names and Identifiers

    • 6-Bromo-3-Chloro-2-Fluorobenzoic Acid
    • SCHEMBL20638801
    • MFCD23713162
    • AS-813/43501960
    • CS-0194605
    • Z1681374770
    • 6-Bromo-3-chloro-2-fluorobenzoicacid
    • PS-10141
    • AT23381
    • 1428234-67-6
    • AKOS023125778
    • EN300-696009
    • 890-166-8
    • DHC23467
    • MDL: MFCD23713162
    • Inchi: 1S/C7H3BrClFO2/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2H,(H,11,12)
    • InChI Key: XJXNCYHFUPFGSY-UHFFFAOYSA-N
    • SMILES: BrC1=CC=C(C(=C1C(=O)O)F)Cl

Computed Properties

  • Exact Mass: 251.89890g/mol
  • Monoisotopic Mass: 251.89890g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 12
  • Rotatable Bond Count: 1
  • Complexity: 190
  • 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: 37.3?2

Experimental Properties

  • Color/Form: NA
  • Density: 1.9±0.1 g/cm3
  • Boiling Point: 311.8±42.0 °C at 760 mmHg
  • Flash Point: 156.7±25.9 °C

6-Bromo-3-Chloro-2-Fluorobenzoic Acid Security Information

6-Bromo-3-Chloro-2-Fluorobenzoic Acid Pricemore >>

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Additional information on 6-Bromo-3-Chloro-2-Fluorobenzoic Acid

Comprehensive Overview of 6-Bromo-3-Chloro-2-Fluorobenzoic Acid (CAS No. 1428234-67-6): Properties, Applications, and Industry Insights

6-Bromo-3-Chloro-2-Fluorobenzoic Acid (CAS No. 1428234-67-6) is a halogen-substituted benzoic acid derivative that has garnered significant attention in pharmaceutical and agrochemical research. This compound, characterized by its multifunctional halogen groups, serves as a critical intermediate in the synthesis of complex molecules. Its unique molecular structure, featuring bromo, chloro, and fluoro substituents, enables precise modifications in drug design, making it a valuable asset in modern organic chemistry.

The growing demand for halogenated aromatic compounds like 6-Bromo-3-Chloro-2-Fluorobenzoic Acid is driven by their versatility in cross-coupling reactions, such as Suzuki-Miyaura and Buchwald-Hartwig reactions. These reactions are pivotal in developing active pharmaceutical ingredients (APIs) and agrochemicals. Researchers frequently search for "halogenated benzoic acid derivatives" or "CAS 1428234-67-6 applications" to explore its role in medicinal chemistry and material science.

In the context of green chemistry, 6-Bromo-3-Chloro-2-Fluorobenzoic Acid aligns with the industry's shift toward sustainable synthesis. Its halogen atoms facilitate selective functionalization, reducing waste and improving yield—a topic frequently queried as "eco-friendly halogenation methods." Additionally, its stability under various conditions makes it a preferred choice for high-throughput screening in drug discovery.

The compound's physicochemical properties, including solubility and melting point, are often analyzed in "structure-activity relationship (SAR)" studies. These properties are crucial for optimizing bioavailability and drug delivery systems. For instance, the fluorine atom enhances metabolic stability, a feature highly sought after in CNS drug development—a trending topic in neuroscience research.

From an industrial perspective, 6-Bromo-3-Chloro-2-Fluorobenzoic Acid is synthesized via regioselective electrophilic aromatic substitution, a process often optimized for scalability. Queries like "large-scale synthesis of halogenated aromatics" reflect the industry's focus on cost-effective production. Its compatibility with continuous flow chemistry further underscores its relevance in process intensification strategies.

Emerging applications in electronic materials, such as organic semiconductors, have also been explored. The compound's electron-withdrawing groups contribute to tuning HOMO-LUMO gaps, a key parameter in "organic photovoltaic materials" research. This interdisciplinary potential makes it a recurring subject in scientific literature and patent filings.

In summary, 6-Bromo-3-Chloro-2-Fluorobenzoic Acid (CAS No. 1428234-67-6) exemplifies the intersection of chemical innovation and industrial demand. Its multifaceted roles in pharmaceuticals, agrochemicals, and advanced materials ensure its continued prominence in both academic and commercial spheres. As research evolves, this compound will likely remain a cornerstone in halogen-based synthetic strategies.

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