Xanthocillin Y1

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Properties Simple | Detailed

Formula C18H14N2O3
IUPAC Name 4-[(1z,3z)-4-(4-hydroxyphenyl)-2,3-diisocyano-buta-1,3-dienyl]benzene-1,2-diol
Molecular Mass 306.315 g·mol−1
Heat of Formation 155.5 ± 16.7 kJ·mol−1
Dipole Moment 3.43 ± 1.08 D
Volume 368.22 Å 3
Surface Area 335.14 Å 2
HOMO Energy -8.95 ± 0.55 eV
LUMO Energy 2.27 ± eV
Point Group Symmetry C1
Synonyms
  • 1,2-benzenediol, 4-(4-(4-hydroxyphenyl)-2,3-diisocyano-1,3-butadienyl)-
  • 4-(4-(4-hydroxyphenyl)-2,3-diisocyano-1,3-butadienyl)-1,2-benzenediol
  • 4-[(1z,3z)-4-(4-hydroxyphenyl)-2,3-diisocyano-buta-1,3-dienyl]benzene-1,2-diol
  • 4-[(1z,3z)-4-(4-hydroxyphenyl)-2,3-diisocyano-buta-1,3-dienyl]pyrocatechol
  • 4-[(1z,3z)-4-(4-hydroxyphenyl)-2,3-diisocyanobuta-1,3-dienyl]benzene-1,2-diol
  • xanthocillin y 1
CAS Number(s)
  • 38965-69-4
InChIKey ZEVJVXZODXFQEV-VULZFCBJSA-N
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