Allyl Isocyanate

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Properties Simple | Detailed

Formula C4H5NO
IUPAC Name 3-isocyanatoprop-1-ene
Molecular Mass 83.089 g·mol−1
Heat of Formation -23.8 ± 16.7 kJ·mol−1
Dipole Moment 2.98 ± 1.08 D
Volume 111.22 Å 3
Surface Area 128.37 Å 2
HOMO Energy -10.26 ± 0.55 eV
LUMO Energy 0.09 ± eV
Point Group Symmetry C1
Synonyms
  • 1-propene, 3-isocyanato-
  • 3-isocyanato-1-propene
  • allylimino-keto-methane
  • isocyanic acid, allyl ester
  • propene, 3-isocyanato-
CAS Number(s)
  • 1476-23-9
InChIKey HXBPYFMVGFDZFT-UHFFFAOYSA-N
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