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CAS 898787-09-2

:

2-(2,2,2-trifluoroacetyl)benzonitrile hydrate

Description:
2-(2,2,2-Trifluoroacetyl)benzonitrile hydrate is a chemical compound characterized by its unique functional groups and molecular structure. It features a benzonitrile moiety, which consists of a benzene ring attached to a nitrile group (–C≡N), and a trifluoroacetyl group (–C(=O)CF3) that enhances its reactivity and solubility properties. The presence of the trifluoromethyl group contributes to its lipophilicity and potential biological activity. As a hydrate, it contains water molecules in its crystalline structure, which can influence its stability and solubility in various solvents. This compound may exhibit interesting properties such as fluorescence or specific reactivity in organic synthesis, making it valuable in pharmaceutical research and material science. Its CAS number, 898787-09-2, allows for easy identification and retrieval of information in chemical databases. Overall, the combination of its functional groups and hydration state makes it a compound of interest for further study in various chemical applications.
Formula:C9H6F3NO2
InChI:InChI=1/C9H4F3NO.H2O/c10-9(11,12)8(14)7-4-2-1-3-6(7)5-13;/h1-4H;1H2
InChI key:InChIKey=OAQKSGWWNQWTCC-UHFFFAOYSA-N
SMILES:C(C(F)(F)F)(=O)C1=C(C#N)C=CC=C1
Synonyms:
  • Benzonitrile, 2-(2,2,2-trifluoroacetyl)-
  • 2-(2,2,2-Trifluoroacetyl)benzonitrile
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