1-(2-{2-[Bis(2-Chloroethyl)Amino]Ethoxy}-5-Nitrophenyl)-1-Butanone

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Formula C16H22Cl2N2O4
IUPAC Name 1-[2-[2-[bis(2-chloroethyl)amino]ethoxy]-5-nitro-phenyl]butan-1-one
Molecular Mass 377.263 g·mol−1
Heat of Formation -443.9 ± 16.7 kJ·mol−1
Dipole Moment 8.35 ± 1.08 D
Volume 430.48 Å 3
Surface Area 329.06 Å 2
HOMO Energy -9.59 ± 0.55 eV
LUMO Energy -0.98 ± eV
Point Group Symmetry C1
Synonyms
  • 1-[2-[2-[bis(2-chloroethyl)amino]ethoxy]-5-nitrophenyl]butan-1-one
  • 1-butanone, 1-(2-(2-(bis(2-chloroethyl)amino)ethoxy)-5-nitrophenyl)-, (s-(e))-
  • bnpca
  • n-(2-(2-butanoyl)-4-nitrophenoxyethyl)-n,n-bis(2-chloroethyl)amine
CAS Number(s)
  • 92756-01-9
InChIKey ZJKUFYKUEVNBLC-UHFFFAOYSA-N
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Elements H C N O Cl