Allyl isothiocyanate

CAS Registry Number®

57-06-7

CAS Name

Allyl isothiocyanate

Molecular Formula

C4H5NS

Molecular Mass

99.15

Cite this Page

Allyl isothiocyanate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=57-06-7 (retrieved 2024-11-22) (CAS RN: 57-06-7).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Boiling Point (1)

    148-154 °C

  • Melting Point (1)

    -80 °C

  • Density (1)

    1.013-1.020 g/cm³

Source(s)

  • (1) Hazardous Substances Data Bank data were obtained from the National Library of Medicine (US)

Other Names and Identifiers

InChI

InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2

InChIKey

InChIKey=ZOJBYZNEUISWFT-UHFFFAOYSA-N

SMILES

C(N=C=S)C=C

Canonical SMILES

S=C=NCC=C

Other Names for this Substance

  • 1-Propene, 3-isothiocyanato-
  • Isothiocyanic acid, allyl ester
  • 3-Isothiocyanato-1-propene
  • AITC
  • Allyl isothiocyanate

View All

Deleted or Replaced CAS Registry Numbers

50888-64-7, 50978-48-8, 58391-87-0, 107231-30-1, 1001911-93-8

CAS INSIGHTSTM
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