(4S,5S)-9-Methoxy-4,5-Dihydrobenzo[Pqr]Tetraphene-4,5-Diol

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Properties Simple | Detailed

Formula C21H16O3
IUPAC Name (4s,5s)-9-methoxy-4,5-dihydrobenzo[a]pyrene-4,5-diol
Molecular Mass 316.350 g·mol−1
Heat of Formation -239.9 ± 16.7 kJ·mol−1
Dipole Moment 2.04 ± 1.08 D
Volume 358.37 Å 3
Surface Area 316.06 Å 2
HOMO Energy -8.40 ± 0.55 eV
LUMO Energy -0.96 ± eV
Point Group Symmetry C1
Synonyms
  • (4s,5s)-9-methoxy-4,5-dihydrobenzo[a]pyrene-4,5-diol
  • 9-mdd-benzo(a)pyrene
  • 9-methoxy-4,5-dihydrobenzo(a)pyrene-4,5-diol
  • 9-methoxy-4,5-dihydroxy-4,5-dihydrobenzo(a)pyrene
  • benzo(a)pyrene-4,5-diol, 4,5-dihydro-9-methoxy-, trans-
CAS Number(s)
  • 87771-55-9
InChIKey INBRASMQRHSCFN-SFTDATJTSA-N
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