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CAS 926249-80-1

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3,4-Difluorobenzoyl isothiocyanate

Description:
3,4-Difluorobenzoyl isothiocyanate is an organic compound characterized by the presence of both a benzoyl group and an isothiocyanate functional group. Its molecular structure features two fluorine atoms positioned at the 3 and 4 positions of the benzene ring, which can influence its reactivity and physical properties. The isothiocyanate group (-N=C=S) is known for its ability to react with nucleophiles, making this compound useful in various chemical synthesis applications, particularly in the development of pharmaceuticals and agrochemicals. The presence of fluorine atoms typically enhances the compound's lipophilicity and can affect its biological activity. Additionally, 3,4-Difluorobenzoyl isothiocyanate may exhibit specific spectral characteristics, such as distinct absorption peaks in infrared spectroscopy due to the functional groups present. Safety data should be consulted, as isothiocyanates can be irritants and may pose health risks if not handled properly. Overall, this compound represents a valuable intermediate in organic synthesis with potential applications in medicinal chemistry.
Formula:C8H3F2NOS
InChI:InChI=1S/C8H3F2NOS/c9-6-2-1-5(3-7(6)10)8(12)11-4-13/h1-3H
InChI key:InChIKey=SFFJDKZVHFOJSC-UHFFFAOYSA-N
SMILES:C(N=C=S)(=O)C1=CC(F)=C(F)C=C1
Synonyms:
  • 3,4-Difluorobenzoyl isothiocyanate
  • Benzoyl isothiocyanate, 3,4-difluoro-
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