Benzyl isothiocyanate

CAS Registry Number®

622-78-6

CAS Name

Benzyl isothiocyanate

Molecular Formula

C8H7NS

Molecular Mass

149.21

Cite this Page

Benzyl isothiocyanate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=622-78-6 (retrieved 2025-03-30) (CAS RN: 622-78-6).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Boiling Point (1)

    125-126 °C @ Press: 12 Torr

  • Melting Point (2)

    176.8 °C (decomp)

  • Density (3)

    1.1234 g/cm³ @ Temp: 20 °C

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2

InChIKey

InChIKey=MDKCFLQDBWCQCV-UHFFFAOYSA-N

SMILES

C(N=C=S)C1=CC=CC=C1

Canonical SMILES

S=C=NCC=1C=CC=CC1

Other Names for this Substance

  • Benzene, (isothiocyanatomethyl)-
  • Isothiocyanic acid, benzyl ester
  • (Isothiocyanatomethyl)benzene
  • Benzyl mustard oil
  • AB 2

View All

Deleted or Replaced CAS Registry Numbers

2921006-81-5

CAS INSIGHTSTM
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