8-Chloro-1,3,7-Trimethyl-3,7-Dihydropurine-2,6-Dione

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Properties Simple | Detailed

Formula C8H9ClN4O2
IUPAC Name 8-chloro-1,3,7-trimethyl-purine-2,6-dione
Molecular Mass 228.636 g·mol−1
Heat of Formation -204.6 ± 16.7 kJ·mol−1
Dipole Moment 2.60 ± 1.08 D
Volume 239.57 Å 3
Surface Area 225.81 Å 2
HOMO Energy -9.10 ± 0.55 eV
LUMO Energy 2.30 ± eV
Point Group Symmetry Cs
Synonyms
  • 1h-purine-2,6-dione, 8-chloro-3,7-dihydro-1,3,7-trimethyl-
  • 1h-purine-2,6-dione, 8-chloro-3,7-dihydro-1,3,7-trimethyl- (9ci)
  • 8-chloro-1,3,7-trimethyl-purine-2,6-dione
  • 8-chloro-1,3,7-trimethyl-xanthine
  • 8-chloro-1,3,7-trimethylxanthine
  • 8-chloro-3,7-dihydro-1,3,7-trimethyl-1h-purine-2,6-dione
  • 8-chlorocaffeine
  • ab-323/25048559
  • caffeine, 8-chloro
  • caffeine, 8-chloro-
CAS Number(s)
  • 4921-49-7
InChIKey HGKPGBJNNATDRR-UHFFFAOYSA-N
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Elements H C N O Cl