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CAS 23165-29-9

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3,5-Bis(trifluoromethyl)phenyl isothiocyanate

Description:
3,5-Bis(trifluoromethyl)phenyl isothiocyanate is an organic compound characterized by the presence of both isothiocyanate and trifluoromethyl functional groups. Its molecular structure features a phenyl ring substituted at the 3 and 5 positions with two trifluoromethyl groups, which significantly enhance its electron-withdrawing properties. This compound is typically a colorless to pale yellow liquid or solid, depending on temperature and purity. It is known for its reactivity, particularly in nucleophilic substitution reactions, making it useful in organic synthesis and as a building block in the development of pharmaceuticals and agrochemicals. The trifluoromethyl groups contribute to its lipophilicity and stability, while the isothiocyanate group is known for its ability to form thioureas and other derivatives upon reaction with amines. Due to its unique properties, 3,5-Bis(trifluoromethyl)phenyl isothiocyanate is of interest in various fields, including medicinal chemistry and materials science. Safety precautions should be observed when handling this compound, as isothiocyanates can be irritants and potentially harmful.
Formula:C9H3F6NS
InChI:InChI=1/C9H3F6NS/c10-8(11,12)5-1-6(9(13,14)15)3-7(2-5)16-4-17/h1-3H
InChI key:FXOSSGVJGGNASE-UHFFFAOYSA-N
SMILES:c1c(cc(cc1C(F)(F)F)N=C=S)C(F)(F)F
Synonyms:
  • 1-Isothiocyanato-3,5-bis(trifluoromethyl)benzene
  • 3,5-Di(Trifluoromethyl)Phenyl Isothiocyanate
  • Benzene, 1-isothiocyanato-3,5-bis(trifluoromethyl)-
  • 3,5-Bis(trifuoromethyl)phenyl isothiocyanate
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