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    614-16-4

    Catalog No. EBD23112

    CAS 614-16-4

    Name Benzoylacetonitrile

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    Basic Information

    Synonyms: benzoylacetonitrile 3-oxo-3-phenylpropanenitrile Cyanoacetophenone

    Molecular Formula: C9H7NO

    Molecular Weight: 145.16

    MDL Number: MFCD00001942

    Categories: Synthetic Chemistry > Organic Building Blocks > Cyano Compounds Medicinal Chemistry > Pharmaceutical Intermediates > Heterocyclic Intermediates

    Product Description:
    Benzoylacetonitrile is an organic compound featuring a cyanomethyl ketone functional group. It is a versatile building block in organic synthesis, primarily due to its active methylene group flanked by a carbonyl and a nitrile, which makes it a key precursor for heterocyclic compounds. Its primary application is as a crucial intermediate in the synthesis of various pharmaceuticals and agrochemicals. It is notably used in the production of pyrazole derivatives, which are important scaffolds for drugs with anti-inflammatory, analgesic, and antipyretic properties. For instance, it serves as a key starting material for non-steroidal anti-inflammatory drugs (NSAIDs) like celecoxib analogs and other bioactive heterocycles. The compound is typically a solid at room temperature and should be handled with care, as it may cause skin and eye irritation. Its reactivity as a 1,3-dicarbonyl equivalent makes it valuable for condensation reactions, such as the Knorr pyrazole synthesis, to construct nitrogen-containing heterocycles central to medicinal chemistry.
    Physical Properties

    Melting Point: 82-83 °C(lit.)

    Boiling Point: 160 °C/10 mmHg(lit.)

    Flash Point: 159-160°C/10mm

    Density: 1.109 g/cm3

    Solubility: slightly soluble

    Analytical Data

    Appearance: Light yellow to yellow-brown crystalline powder

    mg g kg ml l t