1,3-Dimethyl 5-isothiocyanato-1,3-benzenedicarboxylate

CAS Registry Number®

72076-50-7

CAS Name

1,3-Dimethyl 5-isothiocyanato-1,3-benzenedicarboxylate

Molecular Formula

C11H9NO4S

Molecular Mass

251.26

Cite this Page

1,3-Dimethyl 5-isothiocyanato-1,3-benzenedicarboxylate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=72076-50-7 (retrieved 2024-10-05) (CAS RN: 72076-50-7).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    114-115 °C

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C11H9NO4S/c1-15-10(13)7-3-8(11(14)16-2)5-9(4-7)12-6-17/h3-5H,1-2H3

InChIKey

InChIKey=SEFVBTNZOHDLLS-UHFFFAOYSA-N

SMILES

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

Canonical SMILES

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

Other Names for this Substance

  • 1,3-Benzenedicarboxylic acid, 5-isothiocyanato-, 1,3-dimethyl ester
  • 1,3-Benzenedicarboxylic acid, 5-isothiocyanato-, dimethyl ester
  • 1,3-Dimethyl 5-isothiocyanato-1,3-benzenedicarboxylate
  • Dimethyl 5-isothiocyanatoisophthalate

CAS INSIGHTSTM
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