Phenethyl isothiocyanate

CAS Registry Number®

2257-09-2

CAS Name

Phenethyl isothiocyanate

Molecular Formula

C9H9NS

Molecular Mass

163.24

Cite this Page

Phenethyl isothiocyanate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=2257-09-2 (retrieved 2025-03-29) (CAS RN: 2257-09-2).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Boiling Point (1)

    143-145 °C @ Press: 12 Torr

  • Melting Point (2)

    203-205 °C

  • Density (3)

    1.0942 g/cm³ @ Temp: 20 °C

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2

InChIKey

InChIKey=IZJDOKYDEWTZSO-UHFFFAOYSA-N

SMILES

C(CN=C=S)C1=CC=CC=C1

Canonical SMILES

S=C=NCCC=1C=CC=CC1

Other Names for this Substance

  • Benzene, (2-isothiocyanatoethyl)-
  • Isothiocyanic acid, phenethyl ester
  • (2-Isothiocyanatoethyl)benzene
  • Phenethyl mustard oil
  • β-Phenylethyl isothiocyanate

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