3-(5-Oxo-1,2-Oxazol-2(5H)-Yl)Propanenitrile

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Properties Simple | Detailed

Formula C6H6N2O2
IUPAC Name 3-(5-oxoisoxazol-2-yl)propanenitrile
Molecular Mass 138.124 g·mol−1
Heat of Formation 1.5 ± 16.7 kJ·mol−1
Dipole Moment 3.76 ± 1.08 D
Volume 163.94 Å 3
Surface Area 168.71 Å 2
HOMO Energy -10.11 ± 0.55 eV
LUMO Energy 1.99 ± eV
Point Group Symmetry C1
Synonyms
  • 2(5h)-isoxazolepropanenitrile, 5-oxo-
  • 2-(2-cyanoethyl)isoxazolin-5-one
  • 3-(5-ketoisoxazol-2-yl)propionitrile
  • 3-(5-oxo-1,2-oxazol-2-yl)propanenitrile
  • 3-(5-oxo-2-isoxazolyl)propanenitrile
CAS Number(s)
  • 51580-99-5
InChIKey DNSSEQBYSHSUGR-UHFFFAOYSA-N
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