4,4'-(2H-Tetrazol-2-Ylmethylene)Dibenzonitrile

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Properties Simple | Detailed

Formula C16H10N6
IUPAC Name 4-[(4-cyanophenyl)-(3,4-diaza-2-azonia-1-azanidacyclopenta-2,4-dien-2-yl)methyl]benzonitrile
Molecular Mass 286.291 g·mol−1
Heat of Formation 808.9 ± 16.7 kJ·mol−1
Dipole Moment 4.12 ± 1.08 D
Volume 337.28 Å 3
Surface Area 309.77 Å 2
HOMO Energy -10.51 ± 0.55 eV
LUMO Energy 0.49 ± eV
Point Group Symmetry C1
Synonyms
  • 4-[(4-cyanophenyl)-(1,2,3,4-tetrazol-2-yl)methyl]benzonitrile
  • 4-[(4-cyanophenyl)-(2-tetrazolyl)methyl]benzonitrile
  • benzonitrile, 4,4'-(2h-tetrazol-2-ylmethylene)bis-
  • cgp 45688
  • cgp-45688
CAS Number(s)
  • 134520-88-0
InChIKey PQSGESDQXVWRGN-UHFFFAOYSA-N
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Elements H C N