4-[3-(Trifluoromethyl)-3H-Diaziren-3-Yl]Benzoic Acid

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Properties Simple | Detailed

Formula C9H5F3N2O2
IUPAC Name 4-[3-(trifluoromethyl)diazirin-3-yl]benzoic acid
Molecular Mass 230.143 g·mol−1
Heat of Formation -506.7 ± 16.7 kJ·mol−1
Dipole Moment 1.71 ± 1.08 D
Volume 232.43 Å 3
Surface Area 219.8 Å 2
HOMO Energy -10.76 ± 0.55 eV
LUMO Energy 1.22 ± eV
Point Group Symmetry C1
Synonyms
  • 4-(1-azi-2,2,2-trifluoroethyl)benzoate
  • 4-(3-trifluoromethyldiazirino)benzoic acid
  • 4-atfeb
  • benzoic acid, 4-(3-(trifluoromethyl)-3h-diazirin-3-yl)-
  • tdba
CAS Number(s)
  • 85559-46-2
InChIKey CZPAJVBVULSLGG-UHFFFAOYSA-N
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