7-(B-Chlorethyl)Theophylline

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Properties Simple | Detailed

Formula C9H15ClN4O2
IUPAC Name 7-(2-chloroethyl)-1,3-dimethyl-8h-purine-4,5,8,9-tetraide-2,6-dione
Molecular Mass 246.694 g·mol−1
Heat of Formation -240.4 ± 16.7 kJ·mol−1
Dipole Moment 2.36 ± 1.08 D
Volume 263.53 Å 3
Surface Area 244.67 Å 2
HOMO Energy -9.15 ± 0.55 eV
LUMO Energy -0.68 ± eV
Point Group Symmetry C1
Synonyms
  • .beta.-chloroethyltheophylline
  • 1h-purine-2,6-dione, 7-(2-chloroethyl)-3,7-dihydro-1,3-dimethyl-
  • 1h-purine-2,6-dione, 7-(2-chloroethyl)-3,7-dihydro-1,3-dimethyl- (9ci)
  • 7-(.beta.-chlorethyl)theophylline
  • 7-(.beta.-chloroethyl)theophylline
  • 7-(2-chloroethyl)-1,3-dimethyl-(1h,3h)-purine-2,6-dione
  • 7-(2-chloroethyl)-1,3-dimethyl-purine-2,6-dione
  • 7-(2-chloroethyl)-1,3-dimethyl-xanthine
  • 7-(2-chloroethyl)-1,3-dimethylpurine-2,6-dione
  • 7-(2-chloroethyl)-3,7-dihydro-1,3-dimethyl-1h-purine-2,6-dione
  • 7-(2-chloroethyl)theophylline
  • 7-(beta-chlorethyl)theophylline
  • 7-(chloroethyl)theophylline
  • benaphyllin
  • beta-chloroethyltheophylline
  • eupnophile
  • theophylline, 7-(2-chloroethyl)-
CAS Number(s)
  • 5878-61-5
InChIKey QCIARNIKNKKHFH-UHFFFAOYSA-N
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Elements H C N O Cl