8-Bromocaffeine

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Properties Simple | Detailed

Formula C8H9BrN4O2
IUPAC Name 8-bromo-1,3,7-trimethyl-purine-4,5,8,9-tetraide-2,6-dione
Molecular Mass 273.087 g·mol−1
Heat of Formation -169.6 ± 16.7 kJ·mol−1
Dipole Moment 2.91 ± 1.08 D
Volume 246.54 Å 3
Surface Area 230.79 Å 2
HOMO Energy -9.04 ± 0.55 eV
LUMO Energy 2.35 ± eV
Point Group Symmetry Cs
Synonyms
  • 1h-purine-2,6-dione, 8-bromo-3,7-dihydro-1,3,7-trimethyl-
  • 8-bromo-1,3,7-trimethyl-purine-2,6-dione
  • 8-bromo-1,3,7-trimethyl-xanthine
  • 8-caffeine bromide
  • caffeine, 8-bromo-
  • xanthobin
  • xanthobine
CAS Number(s)
  • 10381-82-5
InChIKey YRLRORFORQUTKS-UHFFFAOYSA-N
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Elements H C O Br N