1-Isocyanatobutane

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Properties Simple | Detailed

Formula C5H9NO
IUPAC Name 1-isocyanatobutane
Molecular Mass 99.131 g·mol−1
Heat of Formation -164.9 ± 16.7 kJ·mol−1
Dipole Moment 3.27 ± 1.08 D
Volume 138.0 Å 3
Surface Area 152.24 Å 2
HOMO Energy -10.29 ± 0.55 eV
LUMO Energy 0.26 ± eV
Point Group Symmetry C1
Synonyms
  • butane, 1-isocyanato-
  • butyl isocyanate
  • isocyanic acid, butyl ester
  • n-butyl isocyanate
  • n-butyl isocyanate [un2485] [poison]
CAS Number(s)
  • 111-36-4
InChIKey HNHVTXYLRVGMHD-UHFFFAOYSA-N
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