4,4'-[(1Z,3Z)-2,3-Diisocyano-1,3-Butadiene-1,4-Diyl]Di(1,2-Benzenediol)

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Properties Simple | Detailed

Formula C18H12N2O4
IUPAC Name 4-[(1z,3z)-4-(3,4-dihydroxyphenyl)-2,3-diisocyano-buta-1,3-dienyl]benzene-1,2-diol
Molecular Mass 320.299 g·mol−1
Heat of Formation -20.5 ± 16.7 kJ·mol−1
Dipole Moment 0.31 ± 1.08 D
Volume 380.27 Å 3
Surface Area 343.65 Å 2
HOMO Energy -8.95 ± 0.55 eV
LUMO Energy 2.25 ± eV
Point Group Symmetry Ci
Synonyms
  • 1,2-benzenediol, 4,4'-(2,3-diisocyano-1,3-butadiene-1,4-diyl)bis-
  • 4,4'-(2,3-diisocyano-1,3-butadiene-1,4-diyl)bis-1,2-benzenediol
  • 4-[(1z,3z)-4-(3,4-dihydroxyphenyl)-2,3-diisocyano-buta-1,3-dienyl]benzene-1,2-diol
  • 4-[(1z,3z)-4-(3,4-dihydroxyphenyl)-2,3-diisocyano-buta-1,3-dienyl]pyrocatechol
  • 4-[(1z,3z)-4-(3,4-dihydroxyphenyl)-2,3-diisocyanobuta-1,3-dienyl]benzene-1,2-diol
  • xanthocillin y 2
CAS Number(s)
  • 38965-70-7
InChIKey ZKYALRSZGHMWMS-PVRNWPCDSA-N
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