(4-{4-[Bis(2-Chloroethyl)Amino]Phenyl}-1-Hydroxy-1,1-Butanediyl)Bis(Phosphonic Acid)

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Properties Simple | Detailed

Formula C14H23Cl2NO7P2
IUPAC Name [4-[4-[bis(2-chloroethyl)amino]phenyl]-1-hydroxy-1-phosphono-butyl]phosphonic acid
Molecular Mass 450.188 g·mol−1
Heat of Formation -1801.8 ± 16.7 kJ·mol−1
Dipole Moment 2.65 ± 1.08 D
Volume 482.82 Å 3
Surface Area 410.91 Å 2
HOMO Energy -8.55 ± 0.55 eV
LUMO Energy 0.04 ± eV
Point Group Symmetry C1
Synonyms
  • (4-(4-(bis(2-chloroethyl)amino)phenyl)-1-hydroxybutylidene)bis-phosphonic acid
  • 4-(4-(bis(2-chloroethyl)amino)phenyl)-1-hydroxybutane-1,1-bisphosphonic acid
  • [4-[4-[bis(2-chloroethyl)amino]phenyl]-1-hydroxy-1-phosphonobutyl]phosphonic acid
  • phosphonic acid, (4-(4-(bis(2-chloroethyl)amino)phenyl)-1-hydroxybutylidene)bis-
CAS Number(s)
  • 104233-81-0
InChIKey JHBMGZJQVAIXNT-UHFFFAOYSA-N
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