Cas no 877149-06-9 (4-bromo-2-chloro-6-methyl-benzonitrile)

4-Bromo-2-chloro-6-methylbenzonitrile is a halogenated aromatic nitrile compound with a molecular formula of C8H5BrClN. This intermediate is characterized by its bromo, chloro, and methyl substituents, which enhance its reactivity in cross-coupling reactions, nucleophilic substitutions, and other functional group transformations. Its structural features make it valuable in pharmaceutical and agrochemical synthesis, particularly as a building block for active ingredients or specialty chemicals. The compound's high purity and stability under standard conditions ensure consistent performance in synthetic applications. Its distinct substitution pattern also allows for selective modifications, making it a versatile reagent in organic chemistry research and industrial processes.
4-bromo-2-chloro-6-methyl-benzonitrile structure
877149-06-9 structure
Product Name:4-bromo-2-chloro-6-methyl-benzonitrile
CAS No:877149-06-9
MF:C8H5BrClN
MW:230.489000082016
CID:2143600
PubChem ID:56604245
Update Time:2025-06-13

4-bromo-2-chloro-6-methyl-benzonitrile Chemical and Physical Properties

Names and Identifiers

    • 4-bromo-2-chloro-6-methyl-benzonitrile
    • 4-Bromo-2-chloro-6-methylbenzonitrile
    • CS-0377869
    • 877149-06-9
    • AT34732
    • DB-340104
    • YVQWFIMVHUBWJE-UHFFFAOYSA-N
    • SCHEMBL1629437
    • DTXSID501286694
    • MFCD19686178
    • MDL: MFCD19686178
    • Inchi: 1S/C8H5BrClN/c1-5-2-6(9)3-8(10)7(5)4-11/h2-3H,1H3
    • InChI Key: YVQWFIMVHUBWJE-UHFFFAOYSA-N
    • SMILES: BrC1C=C(C(C#N)=C(C)C=1)Cl

Computed Properties

  • Exact Mass: 228.92939g/mol
  • Monoisotopic Mass: 228.92939g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 11
  • Rotatable Bond Count: 0
  • Complexity: 186
  • 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: 3.3
  • Topological Polar Surface Area: 23.8?2

4-bromo-2-chloro-6-methyl-benzonitrile Pricemore >>

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Additional information on 4-bromo-2-chloro-6-methyl-benzonitrile

Comprehensive Analysis of 4-Bromo-2-Chloro-6-Methylbenzonitrile (CAS No. 877149-06-9): Properties, Applications, and Industry Trends

4-Bromo-2-chloro-6-methylbenzonitrile (CAS 877149-06-9) is a halogenated aromatic compound gaining attention in pharmaceutical and agrochemical research due to its versatile molecular structure. As a derivative of benzonitrile, this compound features a bromine substitution at the 4-position, a chlorine at the 2-position, and a methyl group at the 6-position, making it a valuable intermediate in synthetic chemistry. Recent studies highlight its role in developing crop protection agents and pharmaceutical precursors, aligning with the growing demand for sustainable agrochemicals and precision medicine.

The compound’s physicochemical properties—including a molecular weight of 230.5 g/mol and moderate lipophilicity—make it suitable for cross-coupling reactions like Suzuki-Miyaura and Buchwald-Hartwig couplings. Researchers frequently search for "4-bromo-2-chloro-6-methylbenzonitrile synthesis" or "CAS 877149-06-9 applications," reflecting its relevance in drug discovery pipelines. Notably, its nitrile group offers functionalization potential, enabling transformations into amides, carboxylic acids, or heterocycles, which are critical in designing bioactive molecules.

Industry trends show rising interest in halogenated benzonitriles due to their efficacy in pest control formulations and herbicide development. With the global agrochemical market projected to exceed $300 billion by 2030, compounds like 4-bromo-2-chloro-6-methylbenzonitrile are pivotal in creating next-generation solutions resistant to environmental degradation. Additionally, its role in OLED materials and liquid crystal displays (LCDs) is under exploration, addressing the surge in demand for high-performance electronic materials.

From a regulatory perspective, CAS 877149-06-9 complies with major chemical inventories like TSCA and EINECS, ensuring its accessibility for industrial use. Analytical methods such as HPLC and GC-MS are commonly employed for purity verification, with suppliers emphasizing "high-purity 4-bromo-2-chloro-6-methylbenzonitrile" to meet stringent research standards. Environmental concerns have also spurred studies on its biodegradation pathways, aligning with the EU’s Green Chemistry Initiative.

In conclusion, 4-bromo-2-chloro-6-methylbenzonitrile exemplifies the intersection of innovation and practicality in modern chemistry. Its multifaceted applications—from crop science to material engineering—coupled with rigorous safety profiles, position it as a compound of enduring significance in scientific and industrial advancements.

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