1,3-Benzenedicarboxylic acid, 5-isothiocyanato-, 1,3-dimethyl ester
dimethyl 5-isothiocyanatobenzene-1,3-dicarboxylate
Also Known As: Dimethyl 5-isothiocyanatoisophthalate|dimethyl 5-isothiocyanatobenzene-1,3-dicarboxylate|1,3-dimethyl 5-isothiocyanatobenzene-1,3-dicarboxylate|ZERO/005801|5-Isothiocyanato-isophthalic acid dimethyl ester|Dimethyl 5-isothiocyanatoisophthalate #|1,3-Benzenedicarboxylic acid, 5-isothiocyanato-, dimethyl ester|methyl 3-isothiocyanato-5-(methoxycarbonyl)benzoate|1,3-Benzenedicarboxylic acid, 5-isothiocyanato-, 1,3-dimethyl ester|5-Isothiocyanato-1,3-benzenedicarboxylicaciddimethylester|5-Isothiocyanato-1,3-benzenedicarboxylic acid dimethyl ester
| Molecular Formula | C11H9NO4S |
|---|---|
| Molecular Weight | 251.02522 g/mol |
| LogP | 3.0 |
| Topological Polar Surface Area | 97.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 251.02522 |
| Monoisotopic Mass | 251.02522 |
| Heavy Atoms | 17 |
| Complexity | 327.0 |
Chemical Identifiers
| CAS Number | 72076-50-7 |
|---|---|
| SMILES | COC(=O)C1=CC(=CC(=C1)N=C=S)C(=O)OC |
| InChIKey | SEFVBTNZOHDLLS-UHFFFAOYSA-N |
Product Overview
1,3-Benzenedicarboxylic acid, 5-isothiocyanato-, 1,3-dimethyl ester (CAS 72076-50-7), with molecular formula C11H9NO4S and molecular weight 251.02522 g/mol. IUPAC: dimethyl 5-isothiocyanatobenzene-1,3-dicarboxylate.