7-Chloro-5-(2-Fluorophenyl)-1-(2-Isothiocyanatoethyl)-1,3-Dihydro-2H-1,4-Benzodiazepin-2-One

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Properties Simple | Detailed

Formula C18H13ClFN3OS
IUPAC Name 7-chloro-5-(2-fluorophenyl)-1-(2-isothiocyanatoethyl)-3h-1,4-benzodiazepin-2-one
Molecular Mass 373.832 g·mol−1
Heat of Formation 58.5 ± 16.7 kJ·mol−1
Dipole Moment 6.67 ± 1.08 D
Volume 413.74 Å 3
Surface Area 338.48 Å 2
HOMO Energy -8.82 ± 0.55 eV
LUMO Energy -1.17 ± eV
Point Group Symmetry C1
Synonyms
  • 1-(2-isothiocyantoethyl)-7-chloro-1,3-dihydro-5-(2-fluorophenyl)-2h-1,4-benzodiazepine-2-one
  • 2h-1,4-benzodiazepin-2-one, 7-chloro-5-(2-fluorophenyl)-1,3-dihydro-1-(2-isothiocyanatoethyl)-
  • irazepine
CAS Number(s)
  • 71735-92-7
InChIKey LTKSVYFAUMFQML-UHFFFAOYSA-N
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