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CAS 206761-91-3

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1,3,5-Trifluoro-2-isothiocyanatobenzene

Description:
1,3,5-Trifluoro-2-isothiocyanatobenzene is an organic compound characterized by the presence of trifluoromethyl groups and an isothiocyanate functional group attached to a benzene ring. Its molecular structure features three fluorine atoms substituted at the 1, 3, and 5 positions of the benzene ring, which significantly influences its chemical reactivity and physical properties. The isothiocyanate group, located at the 2-position, contributes to its potential as a reactive electrophile, making it useful in various chemical synthesis applications, particularly in the development of agrochemicals and pharmaceuticals. This compound is typically a colorless to pale yellow liquid or solid, depending on temperature and purity, and may exhibit a pungent odor. Its properties include moderate solubility in organic solvents and low solubility in water. Due to the presence of fluorine atoms, it may exhibit unique electronic properties and stability compared to its non-fluorinated counterparts. Safety precautions should be taken when handling this compound, as isothiocyanates can be irritants and pose health risks.
Formula:C7H2F3NS
InChI:InChI=1S/C7H2F3NS/c8-4-1-5(9)7(11-3-12)6(10)2-4/h1-2H
InChI key:InChIKey=JPISVBDECFJHDB-UHFFFAOYSA-N
SMILES:N(=C=S)C1=C(F)C=C(F)C=C1F
Synonyms:
  • 1,3,5-Trifluoro-2-Isothiocyanatobenzene
  • Benzene, 1,3,5-trifluoro-2-isothiocyanato-
  • 2,4,6-Trifluorophenyl isothiocyanate
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