Cas no 302912-41-0 (Benzene,4-fluoro-1-isothiocyanato-2-(trifluoromethyl)-)

Benzene, 4-fluoro-1-isothiocyanato-2-(trifluoromethyl)- is a synthetic organic compound with potential applications in organic synthesis. It exhibits a unique combination of functional groups, offering versatility in chemical transformations. Its distinct trifluoromethyl substituent enhances stability and reactivity, making it a valuable intermediate in the synthesis of advanced organic molecules.
Benzene,4-fluoro-1-isothiocyanato-2-(trifluoromethyl)- structure
302912-41-0 structure
Product Name:Benzene,4-fluoro-1-isothiocyanato-2-(trifluoromethyl)-
CAS No:302912-41-0
MF:C8H3F4NS
MW:221.174734354019
CID:299346
PubChem ID:39058259
Update Time:2025-06-20

Benzene,4-fluoro-1-isothiocyanato-2-(trifluoromethyl)- Chemical and Physical Properties

Names and Identifiers

    • Benzene,4-fluoro-1-isothiocyanato-2-(trifluoromethyl)-
    • 4-Fluoro-1-isothiocyanato-2-(trifluoromethyl)benzene
    • QCVBNSGYHVJXEO-UHFFFAOYSA-N
    • MFCD02683535
    • 4-fluoro-2-(trifluoromethyl)phenylisothiocyanate
    • DTXSID60653435
    • SY328575
    • 4-Fluoro-2-(trifluoromethyl)phenyl isothiocyanate
    • 302912-41-0
    • MDL： MFCD02683535
    • Inchi： 1S/C8H3F4NS/c9-5-1-2-7(13-4-14)6(3-5)8(10,11)12/h1-3H
    • InChI Key： QCVBNSGYHVJXEO-UHFFFAOYSA-N
    • SMILES： S=C=NC1C=CC(=CC=1C(F)(F)F)F

Computed Properties

  • Exact Mass: 220.99229
  • Monoisotopic Mass: 220.992
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Heavy Atom Count: 14
  • Rotatable Bond Count: 2
  • Complexity: 246
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 44.4A^2
  • XLogP3: 4.3

Experimental Properties

  • PSA: 12.36

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