Nitisinone

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Properties Simple | Detailed

Formula C14H10F3NO5
IUPAC Name 2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-dione
Molecular Mass 329.228 g·mol−1
Heat of Formation -1048.9 ± 16.7 kJ·mol−1
Dipole Moment 6.75 ± 1.08 D
Volume 333.5 Å 3
Surface Area 287.65 Å 2
HOMO Energy -10.62 ± 0.55 eV
LUMO Energy -2.10 ± eV
Point Group Symmetry C1
Synonyms
  • 1,3-cyclohexanedione, 2-(2-nitro-4-(trifluoromethyl)benzoyl)-
  • 2-(2-nitro-4-trifluoromethylbenzoyl)cyclohexane-1,3-dione
  • 2-(alpha,alpha,alpha-trifluoro-2-nitro-p-tuluoyl)-1,3-cyclohexanedione
  • 2-[2-nitro-4-(trifluoromethyl)benzoyl]cyclohexane-1,3-quinone
  • 2-[2-nitro-4-(trifluoromethyl)phenyl]carbonylcyclohexane-1,3-dione
  • 2-[[2-nitro-4-(trifluoromethyl)phenyl]-oxomethyl]cyclohexane-1,3-dione
  • d05177
  • nitisinone (jan/usan)
  • nitisone
  • orfadin
  • sc 0735
CAS Number(s)
  • 104206-65-7
InChIKey OUBCNLGXQFSTLU-UHFFFAOYSA-N
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