Benzoic acid, 3-isothiocyanato-, methyl ester

CAS Registry Number®

3125-66-4
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CAS Name

Benzoic acid, 3-isothiocyanato-, methyl ester

Molecular Formula

C9H7NO2S

Molecular Mass

193.22

Cite this Page

Benzoic acid, 3-isothiocyanato-, methyl ester.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/ChemicalDetail.aspx?ref=3125-66-4 (retrieved 2024-05-02) (CAS RN: 3125-66-4).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C9H7NO2S/c1-12-9(11)7-3-2-4-8(5-7)10-6-13/h2-5H,1H3

InChIKey

InChIKey=NQXFZEJJHPUMMF-UHFFFAOYSA-N

SMILES

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

Canonical SMILES

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

Other Names for this Substance

  • Benzoic acid, 3-isothiocyanato-, methyl ester
  • Benzoic acid, m-isothiocyanato-, methyl ester
  • Methyl 3-isothiocyanatobenzoate
  • 3-Methoxycarbonylphenylisothiocyanate
  • 3-Isothiocyanatobenzoic acid methyl ester

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