4-Isothiocyanatobenzoic acid

CAS Registry Number®

2131-62-6

CAS Name

4-Isothiocyanatobenzoic acid

Molecular Formula

C8H5NO2S

Molecular Mass

179.20

Cite this Page

4-Isothiocyanatobenzoic acid.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=2131-62-6 (retrieved 2024-11-22) (CAS RN: 2131-62-6).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    209-210 °C

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C8H5NO2S/c10-8(11)6-1-3-7(4-2-6)9-5-12/h1-4H,(H,10,11)

InChIKey

InChIKey=RBEFRYQKJYMLCC-UHFFFAOYSA-N

SMILES

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

Canonical SMILES

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

Other Names for this Substance

  • Benzoic acid, 4-isothiocyanato-
  • Benzoic acid, p-isothiocyanato-
  • 4-Isothiocyanatobenzoic acid
  • p-Isothiocyanatobenzoic acid
  • 4-Carboxyphenyl isothiocyanate

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CAS INSIGHTSTM
Targeted protein degrader structure, illustration