4,4'-[Fluoro(1H-1,2,4-Triazol-1-Yl)Methylene]Dibenzonitrile

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Properties Simple | Detailed

Formula C17H10FN5
IUPAC Name 4-[4-aza-1-azonia-2-azanidacyclopenta-3,5-dien-1-yl-(4-cyanophenyl)-fluoro-methyl]benzonitrile
Molecular Mass 303.293 g·mol−1
Heat of Formation 515.6 ± 16.7 kJ·mol−1
Dipole Moment 2.27 ± 1.08 D
Volume 351.33 Å 3
Surface Area 313.56 Å 2
HOMO Energy -10.64 ± 0.55 eV
LUMO Energy -1.51 ± eV
Point Group Symmetry C1
Synonyms
  • 4-[(4-cyanophenyl)-fluoro-(1,2,4-triazol-1-yl)methyl]benzonitrile
  • benzonitrile, 4,4'-(fluoro-1h-1,2,4-triazol-1-ylmethylene)bis-
  • cgp 47645
  • cgp-47645
CAS Number(s)
  • 143030-47-1
InChIKey PZDLRBUQYWMNBR-UHFFFAOYSA-N
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Elements H C N F