3-Isothiocyanatobenzoic acid

CAS Registry Number®

2131-63-7

CAS Name

3-Isothiocyanatobenzoic acid

Molecular Formula

C8H5NO2S

Molecular Mass

179.20

Cite this Page

3-Isothiocyanatobenzoic acid.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=2131-63-7 (retrieved 2024-11-22) (CAS RN: 2131-63-7).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    165 °C

Source(s)

Other Names and Identifiers

InChI

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

InChIKey

InChIKey=PJRBPKOOGLKPFB-UHFFFAOYSA-N

SMILES

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

Canonical SMILES

O=C(O)C=1C=CC=C(N=C=S)C1

Other Names for this Substance

  • Benzoic acid, 3-isothiocyanato-
  • Benzoic acid, m-isothiocyanato-
  • 3-Isothiocyanatobenzoic acid
  • m-Isothiocyanatobenzoic acid
  • 3-Carboxyphenyl isothiocyanate

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CAS INSIGHTSTM
Targeted protein degrader structure, illustration