Cas no 854532-00-6 (5-fluoro-4-methyl-2-nitrobenzonitrile)

5-Fluoro-4-methyl-2-nitrobenzonitrile is a fluorinated aromatic nitrile compound with a nitro substituent, offering versatility as an intermediate in organic synthesis. Its molecular structure, featuring both electron-withdrawing (nitro and cyano) and electron-donating (methyl) groups, makes it valuable for constructing complex heterocycles and pharmaceuticals. The fluorine atom enhances reactivity in nucleophilic aromatic substitution (SNAr) reactions, while the nitrile group provides a handle for further functionalization. This compound is particularly useful in medicinal chemistry for designing bioactive molecules due to its balanced lipophilicity and steric profile. High purity grades ensure consistent performance in research and industrial applications, such as agrochemical and pharmaceutical development.
5-fluoro-4-methyl-2-nitrobenzonitrile structure
854532-00-6 structure
Product Name:5-fluoro-4-methyl-2-nitrobenzonitrile
CAS No:854532-00-6
MF:C8H5FN2O2
MW:180.13590502739
CID:3397422
PubChem ID:69386143
Update Time:2025-10-23

5-fluoro-4-methyl-2-nitrobenzonitrile Chemical and Physical Properties

Names and Identifiers

    • BENZONITRILE, 5-FLUORO-4-METHYL-2-NITRO-
    • 5-fluoro-4-methyl-2-nitrobenzonitrile
    • 854532-00-6
    • SCHEMBL5281459
    • EJB53200
    • EN300-181646
    • Inchi: 1S/C8H5FN2O2/c1-5-2-8(11(12)13)6(4-10)3-7(5)9/h2-3H,1H3
    • InChI Key: MDBVXIJKYDQOPN-UHFFFAOYSA-N
    • SMILES: C(#N)C1=CC(F)=C(C)C=C1[N+]([O-])=O

Computed Properties

  • Exact Mass: 180.03350557Da
  • Monoisotopic Mass: 180.03350557Da
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 13
  • Rotatable Bond Count: 0
  • Complexity: 255
  • 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: 1.9
  • Topological Polar Surface Area: 69.6?2

5-fluoro-4-methyl-2-nitrobenzonitrile Pricemore >>

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
TRC
B440915-10mg
5-fluoro-4-methyl-2-nitrobenzonitrile
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$ 50.00 2022-06-07
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A2B Chem LLC
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Additional information on 5-fluoro-4-methyl-2-nitrobenzonitrile

Comprehensive Overview of 5-Fluoro-4-methyl-2-nitrobenzonitrile (CAS No. 854532-00-6): Properties, Applications, and Industry Insights

5-Fluoro-4-methyl-2-nitrobenzonitrile (CAS No. 854532-00-6) is a fluorinated aromatic compound with a nitrile functional group, widely recognized for its versatility in pharmaceutical and agrochemical research. The molecular structure combines a fluoro substituent, a methyl group, and a nitro moiety, making it a valuable intermediate in synthetic chemistry. Its CAS registry number, 854532-00-6, ensures precise identification in global chemical databases, aligning with compliance standards.

In recent years, the demand for fluorinated compounds like 5-fluoro-4-methyl-2-nitrobenzonitrile has surged due to their role in developing active pharmaceutical ingredients (APIs). Researchers highlight its utility in drug discovery, particularly for kinase inhibitors and anticancer agents, addressing trending queries such as "fluorine in medicinal chemistry" or "nitrile-containing drug intermediates." The compound’s electron-withdrawing properties enhance binding affinity, a hotspot in AI-driven molecular design discussions.

From a synthetic perspective, 5-fluoro-4-methyl-2-nitrobenzonitrile serves as a precursor for heterocyclic scaffolds, a topic frequently searched in academic forums. Its nitro group allows facile reduction to amines, while the cyano group enables cyclization reactions—key to constructing pyrimidines and triazoles. Industry reports correlate its use with green chemistry trends, emphasizing catalytic methods to minimize waste.

Analytical characterization of CAS No. 854532-00-6 typically involves HPLC, NMR, and mass spectrometry, ensuring purity for high-throughput screening. Environmental and safety profiles are rigorously evaluated, responding to queries like "benzonitrile derivatives toxicity". Notably, its low bioaccumulation potential aligns with sustainable chemistry goals, a recurring theme in ESG-focused research.

Market analysts project growth for 5-fluoro-4-methyl-2-nitrobenzonitrile, driven by personalized medicine and crop protection innovations. Patent filings reveal applications in OLED materials and liquid crystals, tapping into the electronics sector. This dual-industry relevance addresses search trends like "nitrobenzonitrile in materials science", enhancing SEO visibility.

In conclusion, CAS No. 854532-00-6 exemplifies the intersection of pharmaceutical and materials science, with its multifunctional groups enabling diverse applications. As AI-powered platforms like ChatGPT and AlphaFold accelerate molecular modeling, compounds such as 5-fluoro-4-methyl-2-nitrobenzonitrile will remain pivotal in next-gen R&D.

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