Cas no 1447606-63-4 (3-(3-Bromo-5-methoxyphenyl)propanenitrile)

3-(3-Bromo-5-methoxyphenyl)propanenitrile is a brominated aromatic nitrile compound featuring a methoxy substituent at the 5-position of the phenyl ring. This structure makes it a valuable intermediate in organic synthesis, particularly for constructing complex molecules in pharmaceutical and agrochemical research. The bromine atom offers a reactive site for further functionalization via cross-coupling reactions, while the nitrile group provides versatility for conversion into carboxylic acids, amides, or other derivatives. Its methoxy substituent enhances electronic properties, influencing reactivity in electrophilic or nucleophilic transformations. The compound is suitable for use in palladium-catalyzed reactions, such as Suzuki or Heck couplings, making it a useful building block for tailored molecular architectures.
3-(3-Bromo-5-methoxyphenyl)propanenitrile structure
1447606-63-4 structure
Product Name:3-(3-Bromo-5-methoxyphenyl)propanenitrile
CAS No:1447606-63-4
MF:C10H10BrNO
MW:240.09650182724
MDL:MFCD25542381
CID:1090383
PubChem ID:71743595
Update Time:2025-06-09

3-(3-Bromo-5-methoxyphenyl)propanenitrile Chemical and Physical Properties

Names and Identifiers

    • 3-(3-Bromo-5-methoxyphenyl)propanenitrile
    • XHC60663
    • 1447606-63-4
    • A884748
    • CS-D0095
    • DTXSID10857340
    • MDL: MFCD25542381
    • Inchi: 1S/C10H10BrNO/c1-13-10-6-8(3-2-4-12)5-9(11)7-10/h5-7H,2-3H2,1H3
    • InChI Key: KEYFINLQPZENLE-UHFFFAOYSA-N
    • SMILES: BrC1C=C(C=C(C=1)CCC#N)OC

Computed Properties

  • Exact Mass: 238.99458g/mol
  • Monoisotopic Mass: 238.99458g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 13
  • Rotatable Bond Count: 3
  • Complexity: 198
  • 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: 33?2

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Additional information on 3-(3-Bromo-5-methoxyphenyl)propanenitrile

Comprehensive Overview of 3-(3-Bromo-5-methoxyphenyl)propanenitrile (CAS No. 1447606-63-4)

3-(3-Bromo-5-methoxyphenyl)propanenitrile, with the CAS number 1447606-63-4, is a specialized organic compound that has garnered significant attention in pharmaceutical and agrochemical research. This nitrile derivative features a bromine and methoxy substituent on its aromatic ring, making it a versatile intermediate for synthesizing complex molecules. Its unique structural properties contribute to its applicability in drug discovery, material science, and fine chemical production.

The compound’s molecular formula and structural features align with current trends in green chemistry and sustainable synthesis. Researchers are increasingly exploring eco-friendly methodologies to produce such intermediates, addressing global concerns about environmental impact. 3-(3-Bromo-5-methoxyphenyl)propanenitrile is often discussed in the context of catalytic reactions and atom economy, reflecting the industry’s shift toward efficient and waste-minimizing processes.

In pharmaceutical applications, this compound serves as a key building block for designing bioactive molecules. Its bromine moiety allows for further functionalization via cross-coupling reactions, such as Suzuki-Miyaura or Buchwald-Hartwig couplings, which are pivotal in modern drug development. Recent studies highlight its potential in targeting neurological disorders and metabolic diseases, aligning with trending searches like “nitrile-based therapeutics” and “aromatic bromides in medicine.”

From an agrochemical perspective, 3-(3-Bromo-5-methoxyphenyl)propanenitrile is investigated for its role in developing crop protection agents. The methoxy group enhances solubility and bioavailability, critical factors in formulating effective pesticides. This aligns with growing public interest in “sustainable agriculture” and “l(fā)ow-toxicity pest control,” as evidenced by search engine analytics.

The compound’s physical and chemical properties, such as melting point, solubility, and stability, are meticulously documented to ensure reproducibility in industrial and academic settings. Analytical techniques like HPLC, NMR, and mass spectrometry are routinely employed to verify its purity, a topic frequently searched by quality control professionals.

In material science, 3-(3-Bromo-5-methoxyphenyl)propanenitrile contributes to the synthesis of advanced polymers and liquid crystals. Its aromatic core and nitrile functionality enable the creation of high-performance materials with applications in electronics and optics. Searches for “nitrile polymers” and “brominated aromatic compounds” underscore its relevance in this field.

Safety and handling protocols for CAS 1447606-63-4 adhere to standard laboratory practices, emphasizing proper ventilation and personal protective equipment (PPE). While not classified as hazardous under typical conditions, its handling guidelines are often queried by researchers, reflecting the importance of workplace safety in chemical industries.

Market trends indicate rising demand for 3-(3-Bromo-5-methoxyphenyl)propanenitrile, driven by its multifaceted applications. Suppliers and manufacturers frequently update product catalogs to include this compound, catering to the needs of R&D laboratories and large-scale production facilities. Keywords like “buy nitrile derivatives” and “custom synthesis services” highlight commercial interest.

In summary, 3-(3-Bromo-5-methoxyphenyl)propanenitrile (1447606-63-4) exemplifies the intersection of innovation and practicality in modern chemistry. Its role in drug discovery, agrochemicals, and material science ensures its continued prominence in scientific and industrial discourse, resonating with both niche researchers and broader audiences.

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