Benzilylcholine Mustard

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Properties Simple | Detailed

Formula C19H22ClNO3
IUPAC Name 2-[2-chloroethyl(methyl)amino]ethyl 2-hydroxy-2,2-diphenyl-acetate
Molecular Mass 347.836 g·mol−1
Heat of Formation -424.1 ± 16.7 kJ·mol−1
Dipole Moment 4.73 ± 1.08 D
Volume 407.69 Å 3
Surface Area 320.0 Å 2
HOMO Energy -9.06 ± 0.55 eV
LUMO Energy 0.10 ± eV
Point Group Symmetry C1
Synonyms
  • 2((2-chloroethyl)methylamino)ethylbenzylate
  • 2-(2-chloroethyl-methyl-amino)ethyl 2-hydroxy-2,2-di(phenyl)acetate
  • 2-(2-chloroethyl-methyl-amino)ethyl 2-hydroxy-2,2-di(phenyl)ethanoate
  • 2-(2-chloroethyl-methylamino)ethyl 2-hydroxy-2,2-di(phenyl)acetate
  • 2-hydroxy-2,2-di(phenyl)acetic acid 2-(2-chloroethyl-methyl-amino)ethyl ester
  • 2-hydroxy-2,2-di(phenyl)acetic acid 2-(2-chloroethyl-methylamino)ethyl ester
  • benzeneacetic acid, alpha-hydroxy-alpha-phenyl-, 2-((2-chloroethyl)methylamino)ethyl ester
CAS Number(s)
  • 5746-42-9
InChIKey QMMKHOXGBKDMKE-UHFFFAOYSA-N
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