Allyl Isothiocyanate

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Properties Simple | Detailed

Formula C4H5NS
IUPAC Name 3-isothiocyanatoprop-1-ene
Molecular Mass 99.154 g·mol−1
Heat of Formation 202.4 ± 16.7 kJ·mol−1
Dipole Moment 4.60 ± 1.08 D
Volume 129.64 Å 3
Surface Area 144.7 Å 2
HOMO Energy -8.88 ± 0.55 eV
LUMO Energy -0.52 ± eV
Point Group Symmetry C1
Synonyms
  • 1-propene, 3-isothiocyanato-
  • 2-propenyl isothiocyanate
  • 3-isothiocyanato-1-propene
  • aitc
  • allyl isosulfocyanate
  • allyl isosulphocyanate
  • allyl isothiocyanate (natural)
  • allyl isothiocyanate (usp)
  • allyl isothiocyanate, non-perfume grade
  • allyl isothiocyanate, stabilized [un1545] [poison]
  • allyl mustard oil
  • allyl sevenolum
  • allyl thioisocyanate
  • allylimino-thioxo-methane
  • allylsenevol
  • allylsenfoel
  • allylsevenolum
  • allyspol
  • allyspol 75ec
  • artificial mustard oil
  • artificial oil of mustard
  • carbospol
  • caswell no. 027
  • d02818
  • epa pesticide chemical code 004901
  • isothiocyanate d'allyle
  • isothiocyanic acid, allyl ester
  • isothiocyanic acid,allyl ester
  • isothiocyansaeureallylester
  • ls-1387
  • ls-3207
  • mustard oil
  • mustard oil (van)
  • mustard oil, volatile
  • mustard oil, volatile, synthetic
  • oil of mustard
  • oil of mustard bpc 1949
  • oil of mustard, artificial
  • oleum sinapis
  • oleum sinapis volatile
  • potassium allyl isothiocyanate
  • potassium, (1-isothiocyanato-2-propenyl)-
  • propene, 3-isothiocyanato-
  • redskin
  • senf oel
  • senfoel
  • synthetic mustard oil
  • volatile mustard oil
  • volatile oil of mustard
CAS Number(s)
  • 58391-87-0
  • 50978-48-8
  • 57-06-7
  • 50888-64-7
  • 107231-30-1
InChIKey ZOJBYZNEUISWFT-UHFFFAOYSA-N
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