1-Isocyanatopropane

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Properties Simple | Detailed

Formula C4H7NO
IUPAC Name oxomethyl(propyl)azanide
Molecular Mass 85.104 g·mol−1
Heat of Formation -152.8 ± 16.7 kJ·mol−1
Dipole Moment 3.47 ± 1.08 D
Volume 116.85 Å 3
Surface Area 131.36 Å 2
HOMO Energy -10.33 ± 0.55 eV
LUMO Energy 3.51 ± eV
Point Group Symmetry C1
Synonyms
  • 1-propyl isocyanate
  • isocyanic acid, propyl ester
  • m-propyl isocyanate
  • n-propyl isocyanate
  • n-propyl isocyanate [un2482] [poison]
  • propane, 1-isocyanato-
  • propyl isocyanate
CAS Number(s)
  • 110-78-1
InChIKey OQURWGJAWSLGQG-UHFFFAOYSA-N
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