(7R,8S,8As,9Ar)-3-Nitro-7,8,8A,9A-Tetrahydrobenzo[1,12]Tetrapheno[10,11-B]Oxirene-7,8-Diol

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Formula C20H13NO5
IUPAC Name (7r,8s,8as,9ar)-3-nitro-7,8,8a,9a-tetrahydrobenzo[1,12]tetrapheno[10,11-b]oxirene-7,8-diol
Molecular Mass 347.321 g·mol−1
Heat of Formation -145.0 ± 16.7 kJ·mol−1
Dipole Moment 5.28 ± 1.08 D
Volume 364.26 Å 3
Surface Area 314.98 Å 2
HOMO Energy -9.02 ± 0.55 eV
LUMO Energy -2.01 ± eV
Point Group Symmetry C1
Synonyms
  • (7alpha,8beta,8aalpha,9aalpha)-7,8,8a,9a-tetrahydro-3-nitrobenzo(10,11)chryseno(3,4-b)oxirene-7,8-diol
  • 3-nitrobenzo(a)pyrene-7,8-diol-9,10-epoxide
  • 7,8,8a,9a-tetrahydro-3-nitrobenzo(10,11)chryseno(3,4-b)oxirene-7,8-diol (7alpha,8beta,8aalpha,9aalpha)-
  • benzo(10,11)chryseno(3,4-b)oxirene-7,8-diol, 7,8,8a,9a-tetrahydro-3-nitro-, (7-alpha,8-beta,8a-alpha,9a-alpha)-
  • trans-7,8-dihydroxy-9.10-epoxy-7,8,9,10-tetrahydro-3-nitrobenzo(a)pyren e
  • trans-7,8-dihydroxy-anti-9,10-epoxy-7,8,9,10-tetrahydro-3-nitrobenzo(a)pyrene
CAS Number(s)
  • 149559-16-0
InChIKey IRRRBEKHSFTNCO-WCIQWLHISA-N
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