8-(3-Chlorostyryl)-1,3,7-Trimethylxanthine

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Properties Simple | Detailed

Formula C16H16ClN4O2
IUPAC Name 8-[(e)-2-(3-chlorophenyl)vinyl]-1,3,7-trimethyl-purin-9-ium-5-ide-2,6-dione
Molecular Mass 331.777 g·mol−1
Heat of Formation -79.6 ± 16.7 kJ·mol−1
Dipole Moment 4.30 ± 1.08 D
Volume 370.77 Å 3
Surface Area 339.28 Å 2
HOMO Energy -8.80 ± 0.55 eV
LUMO Energy -1.61 ± eV
Point Group Symmetry C1
Synonyms
  • 1,2,3,6-tetrahydropurin-2,6-dione, 1,3,7-trimethyl-8-[2-(3-chlorophenyl)ethenyl]-
  • 1,3,7-trimethyl-8-(3-chlorostyryl)xanthine
  • 1h-purine-2,6-dione, 8-(2-(3-chlorophenyl)methyl)-3,7-dihydro-1,3,7-trimethyl-
  • 8-(2-(3-chlorophenyl)methyl)-3,7-dihydro-1,3,7-trimethyl-1h-purine-2,6-dione
  • 8-(3-chlorostyryl)caffeine
  • 8-[(e)-2-(3-chlorophenyl)ethenyl]-1,3,7-trimethyl-purine-2,6-dione
  • 8-[(e)-2-(3-chlorophenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione
  • 8-[(e)-2-(3-chlorophenyl)vinyl]-1,3,7-trimethyl-purine-2,6-dione
  • 8-[(e)-2-(3-chlorophenyl)vinyl]-1,3,7-trimethyl-xanthine
  • 8-[(e)-2-(3-chlorophenyl)vinyl]-1,3,7-trimethylpurine-2,6-dione
  • 8-[2-(3-chlorophenyl)ethenyl]-1,3,7-trimethyl-purine-2,6-dione
  • 8-[2-(3-chlorophenyl)vinyl]-1,3,7-trimethyl-purine-2,6-dione
  • 8-[2-(3-chlorophenyl)vinyl]-1,3,7-trimethyl-xanthine
  • 8-[2-(3-chlorophenyl)vinyl]-1,3,7-trimethylpurine-2,6-dione
  • 8-csc
  • csc cpd
CAS Number(s)
  • 148589-13-3
InChIKey WBWFIUAVMCNYPG-BQYQJAHWSA-N
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