(7S,8S)-3-Nitro-7,8-Dihydrobenzo[Pqr]Tetraphene-7,8-Diol

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Properties Simple | Detailed

Formula C20H13NO4
IUPAC Name (7s,8s)-3-nitro-7,8-dihydrobenzo[a]pyrene-7,8-diol
Molecular Mass 331.322 g·mol−1
Heat of Formation -71.0 ± 16.7 kJ·mol−1
Dipole Moment 4.39 ± 1.08 D
Volume 355.59 Å 3
Surface Area 311.84 Å 2
HOMO Energy -8.86 ± 0.55 eV
LUMO Energy -2.02 ± eV
Point Group Symmetry C1
Synonyms
  • (7s,8s)-3-nitro-7,8-dihydrobenzo[a]pyrene-7,8-diol
  • 3-nitrobenzo(a)pyrene-trans-7,8-dihydrodiol
  • benzo(a)pyrene-7,8-diol, 7,8-dihydro-3-nitro-, (7r,8r)-rel-
  • benzo(a)pyrene-7,8-diol, 7,8-dihydro-3-nitro-, trans-
  • trans-7,8-dihydro-3-nitrobenzo(a)pyrene-7,8-diol
CAS Number(s)
  • 97576-08-4
InChIKey WDHBKPKURFBUFF-PXNSSMCTSA-N
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