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CAS 23516-85-0

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4-(2,2,2-Trifluoroacetyl)benzonitrile

Description:
4-(2,2,2-Trifluoroacetyl)benzonitrile, with the CAS number 23516-85-0, is an organic compound characterized by its aromatic structure, which includes a benzonitrile moiety and a trifluoroacetyl group. This compound typically appears as a solid at room temperature and is known for its distinct chemical properties due to the presence of the trifluoroacetyl group, which enhances its reactivity and polarity. The trifluoromethyl group contributes to its lipophilicity and can influence its solubility in various organic solvents. Additionally, the nitrile functional group (-C≡N) imparts unique reactivity, making it a useful intermediate in organic synthesis and pharmaceuticals. The compound may exhibit specific spectral characteristics in techniques such as NMR and IR spectroscopy, allowing for its identification and characterization. Its potential applications include use in the synthesis of other chemical entities, particularly in medicinal chemistry, where modifications of aromatic compounds are common. Safety data should be consulted for handling, as the presence of fluorine atoms can indicate potential toxicity or environmental concerns.
Formula:C9H4F3NO
InChI:InChI=1S/C9H4F3NO/c10-9(11,12)8(14)7-3-1-6(5-13)2-4-7/h1-4H
InChI key:InChIKey=NBHZKHMJVZRCIY-UHFFFAOYSA-N
SMILES:C(C(F)(F)F)(=O)C1=CC=C(C#N)C=C1
Synonyms:
  • 4-Trifluoroacetyl-benzonitrile
  • Benzonitrile, p-(trifluoroacetyl)-
  • Benzonitrile, 4-(trifluoroacetyl)-
  • Benzonitrile, 4-(2,2,2-trifluoroacetyl)-
  • 4-(2,2,2-Trifluoroacetyl)benzonitrile
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