CAS 72076-50-7
:1,3-Dimethyl 5-isothiocyanato-1,3-benzenedicarboxylate
Description:
1,3-Dimethyl 5-isothiocyanato-1,3-benzenedicarboxylate, with the CAS number 72076-50-7, is an organic compound characterized by its isothiocyanate functional group and two carboxylate ester groups. This compound features a benzene ring substituted with two methyl groups and an isothiocyanate group, which is known for its reactivity and potential biological activity. Isothiocyanates are often derived from glucosinolates and are recognized for their role in plant defense mechanisms and potential health benefits, including anticancer properties. The presence of the dimethyl and dicarboxylate groups suggests that this compound may exhibit unique solubility and reactivity profiles, making it of interest in both synthetic organic chemistry and potential applications in pharmaceuticals or agrochemicals. Its structural characteristics may also influence its interaction with biological systems, warranting further investigation into its properties and potential uses. Safety data and handling precautions should be considered due to the reactivity of isothiocyanates.
Formula:C11H9NO4S
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
InChI key:InChIKey=SEFVBTNZOHDLLS-UHFFFAOYSA-N
SMILES:C(OC)(=O)C1=CC(C(OC)=O)=CC(N=C=S)=C1
Synonyms:- 1,3-Benzenedicarboxylic Acid, 5-Isothiocyanato-, Dimethyl Ester
- 1,3-Benzenedicarboxylic acid, 5-isothiocyanato-, 1,3-dimethyl ester
- 1,3-Dimethyl 5-isothiocyanato-1,3-benzenedicarboxylate
- 5-Isothiocyanato-isophthalic acid dimethyl ester
- Dimethyl 5-isothiocyanatoisophthalate
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