Cas no 21288-34-6 ((3-Benzoylphenyl)acetonitrile)

(3-Benzoylphenyl)acetonitrile is a versatile organic compound characterized by its benzoyl-substituted phenylacetonitrile structure. This compound serves as a valuable intermediate in synthetic organic chemistry, particularly in the preparation of pharmaceuticals, agrochemicals, and specialty chemicals. Its reactive nitrile and ketone functional groups enable diverse transformations, including nucleophilic additions, cyclizations, and condensations. The benzoyl moiety enhances stability while allowing further functionalization, making it useful in multi-step syntheses. High purity grades ensure consistent performance in research and industrial applications. Its well-defined molecular structure facilitates precise control in reactions, contributing to efficient yields and selectivity. Suitable for use under controlled conditions, it is handled with standard laboratory safety protocols.
(3-Benzoylphenyl)acetonitrile structure
(3-Benzoylphenyl)acetonitrile structure
Product Name:(3-Benzoylphenyl)acetonitrile
CAS No:21288-34-6
MF:C15H11NO
MW:221.253943681717
MDL:MFCD00045624
CID:51758
PubChem ID:88857
Update Time:2025-10-29

(3-Benzoylphenyl)acetonitrile Chemical and Physical Properties

Names and Identifiers

    • 3-Benzoylphenylacetonitrile
    • (3-Benzoylphenyl)acetonitrile
    • 2-(3-benzoylphenyl)acetonitrile
    • Acetonitrile,(m-benzoylphenyl)- (8CI)
    • 3-(Cyanomethyl)benzophenone
    • 3-Benzoylbenzeneacetonitrile
    • RU 5029
    • m-Benzoylphenylacetonitrile
    • (3-Benzoylphenyl)ethanenitrile; Ketoprofen Imp. I (EP); Ketoprofen Impurity I
    • Y444TA4HYW
    • DTXSID50175555
    • UNII-Y444TA4HYW
    • Benzeneacetonitrile, 3-benzoyl-
    • MFCD00045624
    • AS-17388
    • ACETONITRILE, (M-BENZOYLPHENYL)-
    • 21288-34-6
    • SCHEMBL6158425
    • AKOS022506470
    • EINECS 244-315-3
    • FT-0638105
    • (m-benzoylphenyl)acetonitrile
    • KETOPROFEN IMPURITY I [EP IMPURITY]
    • A815247
    • Q27294247
    • RU-5029
    • RU5029;RU-5029
    • NS00026828
    • (3-Benzoylphenyl)ethanenitrile
    • MHKMCTCMEDUINO-UHFFFAOYSA-N
    • KETOPROFEN IMPURITY I (EP IMPURITY)
    • DTXCID1098046
    • 244-315-3
    • FB18253
    • MDL: MFCD00045624
    • Inchi: 1S/C15H11NO/c16-10-9-12-5-4-8-14(11-12)15(17)13-6-2-1-3-7-13/h1-8,11H,9H2
    • InChI Key: MHKMCTCMEDUINO-UHFFFAOYSA-N
    • SMILES: O=C(C1C=CC=CC=1)C1=CC=CC(CC#N)=C1

Computed Properties

  • Exact Mass: 221.08400
  • Monoisotopic Mass: 221.084064
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 17
  • Rotatable Bond Count: 3
  • Complexity: 308
  • 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: 2.8
  • Topological Polar Surface Area: 40.9

Experimental Properties

  • Density: 1.141
  • Boiling Point: 406.2°Cat760mmHg
  • Flash Point: 199.4°C
  • Refractive Index: 1.591
  • PSA: 40.86000
  • LogP: 2.98368

(3-Benzoylphenyl)acetonitrile Security Information

(3-Benzoylphenyl)acetonitrile Customs Data

  • HS CODE:2926909090
  • Customs Data:

    China Customs Code:

    2926909090

    Overview:

    2926909090 Other nitrile based compounds. VAT:17.0% Tax refund rate:9.0% Regulatory conditions:nothing MFN tariff:6.5% general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to

    Summary:

    HS:2926909090 other nitrile-function compounds VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%

(3-Benzoylphenyl)acetonitrile Pricemore >>

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Additional information on (3-Benzoylphenyl)acetonitrile

Introduction to (3-Benzoylphenyl)acetonitrile (CAS No. 21288-34-6)

(3-Benzoylphenyl)acetonitrile, also known by its CAS registry number CAS No. 21288-34-6, is a versatile organic compound that has garnered significant attention in the fields of organic synthesis, materials science, and pharmacology. This compound, with its unique structure and functional groups, serves as a valuable building block in the construction of complex molecules and functional materials. Recent advancements in synthetic methodologies and its applications have further highlighted its potential in both academic research and industrial settings.

The molecular structure of (3-Benzoylphenyl)acetonitrile comprises a benzoyl group attached to a phenyl ring at the 3-position, with an acetonitrile group further substituting the phenyl ring. This arrangement endows the compound with distinct electronic and steric properties, making it suitable for various chemical transformations. The benzoyl group acts as an electron-withdrawing substituent, which can influence the reactivity of the molecule in different reaction environments. Meanwhile, the acetonitrile group introduces additional functionality, enabling further modifications or applications in areas such as polymerization or drug delivery systems.

Recent studies have explored the use of (3-Benzoylphenyl)acetonitrile in the synthesis of advanced materials, including stimuli-responsive polymers and organic semiconductors. For instance, researchers have employed this compound as a precursor for constructing self-healing polymers, where its ability to undergo reversible covalent bond formations plays a critical role. Additionally, its application in organic electronics has been investigated, particularly in the development of high-performance organic field-effect transistors (OFETs). The compound's electronic properties make it a promising candidate for enhancing charge transport characteristics in such devices.

In the pharmaceutical industry, (3-Benzoylphenyl)acetonitrile has been utilized as an intermediate in drug discovery programs targeting various therapeutic areas. Its structural flexibility allows for the incorporation of diverse functional groups, facilitating the design of bioactive molecules with improved pharmacokinetic profiles. Recent research has focused on its role in developing inhibitors for kinases and other enzyme targets, leveraging its ability to form stable interactions with biological macromolecules.

The synthesis of (3-Benzoylphenyl)acetonitrile typically involves multi-step organic reactions, including Friedel-Crafts acylation and subsequent cyanation processes. These methods have been optimized to achieve high yields and selectivity, ensuring scalability for both laboratory and industrial production. Moreover, green chemistry approaches have been integrated into its synthesis pathways, reducing environmental impact while maintaining product quality.

From an environmental standpoint, understanding the fate and toxicity of (3-Benzoylphenyl)acetonitrile is crucial for its safe handling and application. Recent toxicological studies have evaluated its potential risks to aquatic organisms and human health. These studies suggest that while the compound exhibits moderate toxicity under certain conditions, proper risk management strategies can mitigate adverse effects.

In conclusion, (3-Benzoylphenyl)acetonitrile (CAS No. 21288-34-6) stands as a pivotal compound in modern chemistry due to its diverse applications and adaptability across multiple disciplines. Its continued exploration in cutting-edge research ensures that it remains at the forefront of innovation in materials science, pharmaceuticals, and beyond.

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