1-(2,6-Difluorobenzyl)-1H-1,2,3-Triazole-4-Carboxylic Acid

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Formula C10H7F2N3O2
IUPAC Name 1-[(2,6-difluorophenyl)methyl]-3-aza-1-azonia-2-azanidacyclopenta-3,5-diene-4-carboxylic acid
Molecular Mass 239.178 g·mol−1
Heat of Formation -376.3 ± 16.7 kJ·mol−1
Dipole Moment 5.81 ± 1.08 D
Volume 251.09 Å 3
Surface Area 236.77 Å 2
HOMO Energy -10.61 ± 0.55 eV
LUMO Energy 1.80 ± eV
Point Group Symmetry C1
Synonyms
  • 1-(2,6-difluorobenzyl)triazole-4-carboxylic acid
  • 1-[(2,6-difluorophenyl)methyl]-1,2,3-triazole-4-carboxylic acid
  • 1-[(2,6-difluorophenyl)methyl]-4-triazolecarboxylic acid
  • 1-[(2,6-difluorophenyl)methyl]triazole-4-carboxylic acid
InChIKey OPJHWTKDQYKYHL-UHFFFAOYSA-N
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Elements H C N O F