{[2-(1H-Benzotriazol-1-Yl)-2-(3,4-Difluorophenyl)-1,3-Propanediyl]Bis[4,1-Phenylene(Difluoromethylene)]}Bis(Phosphonic Acid)

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Properties Simple | Detailed

Formula C29H23F6N3O6P2
IUPAC Name [[4-[2-(benzotriazol-1-ium-2-id-1-yl)-2-(3,4-difluorophenyl)-3-[4-[difluoro(phosphono)methyl]phenyl]propyl]phenyl]-difluoro-methyl]phosphonic acid
Molecular Mass 685.447 g·mol−1
Heat of Formation -2298.2 ± 16.7 kJ·mol−1
Dipole Moment 7.74 ± 1.08 D
Volume 701.65 Å 3
Surface Area 532.18 Å 2
HOMO Energy -9.62 ± 0.55 eV
LUMO Energy 2.01 ± eV
Point Group Symmetry C1
Synonyms
  • [[4-[2-(1-benzotriazolyl)-2-(3,4-difluorophenyl)-3-[4-(difluoro-phosphonomethyl)phenyl]propyl]phenyl]-difluoromethyl]phosphonic acid
  • [[4-[2-(benzotriazol-1-yl)-2-(3,4-difluorophenyl)-3-[4-(difluoro-phosphono-methyl)phenyl]propyl]phenyl]-difluoro-methyl]phosphonic acid
  • [[4-[2-(benzotriazol-1-yl)-2-(3,4-difluorophenyl)-3-[4-(difluoro-phosphonomethyl)phenyl]propyl]phenyl]-difluoromethyl]phosphonic acid
  • p27
  • {[2-(1h-1,2,3-benzotriazol-1-yl)-2-(3,4-difluorophenyl)propane-1,3-diyl]bis[4,1-phenylene(difluoromethylene)]}bis(phosphonic acid)
InChIKey BTAGTGWPDROBMG-UHFFFAOYSA-N
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Elements C F H O N P