3,5-Dibromo-1-Acetoxy-4-Oxo-2,5-Cyclohexadiene-1-Acetonitrile

Molecule SVG Image

Properties Simple | Detailed

Formula C10H7Br2NO3
IUPAC Name [3,5-dibromo-1-(cyanomethyl)-4-oxo-cyclohexa-2,5-dien-1-yl] acetate
Molecular Mass 348.975 g·mol−1
Heat of Formation -218.7 ± 16.7 kJ·mol−1
Dipole Moment 8.45 ± 1.08 D
Volume 285.31 Å 3
Surface Area 254.33 Å 2
HOMO Energy -10.06 ± 0.55 eV
LUMO Energy 1.50 ± eV
Point Group Symmetry C1
Synonyms
  • 2,5-cyclohexadiene-1-acetonitrile, 1-(acetyloxy)-3,5-dibromo-4-oxo-
  • [3,5-dibromo-1-(cyanomethyl)-4-oxo-1-cyclohexa-2,5-dienyl] acetate
  • [3,5-dibromo-1-(cyanomethyl)-4-oxo-1-cyclohexa-2,5-dienyl] ethanoate
  • acetic acid [3,5-dibromo-1-(cyanomethyl)-4-keto-1-cyclohexa-2,5-dienyl] ester
  • acetic acid [3,5-dibromo-1-(cyanomethyl)-4-oxo-1-cyclohexa-2,5-dienyl] ester
  • dienone a
CAS Number(s)
  • 84713-43-9
InChIKey VHKNISXZWLTRMQ-UHFFFAOYSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O Br N