HuagongsheHuagongshe Chemistry Print Report · For research reference only
Methyl 2-(isoindolin-1-yl)acetate
ethyl 2-(isoindolin-1-yl)acetate · Methyl 2-(isoindolin-1-yl)acetate · 1H-Isoindole-1-acetic acid, 2,3-dihydro-, methyl ester
Identifiers & Physical Properties
| CAS No. | 444583-14-6 |
|---|---|
| Molecular formula | C11H13NO2 |
| Average molar mass | 191.23 g/mol |
| Monoisotopic mass | 191.09462866 g/mol |
| SMILES | COC(=O)CC1NCc2ccccc21 |
| InChIKey | UKJHXIGPZLFOCH-UHFFFAOYSA-N |
| PubChem CID | 58777828 |
| DTXSID | DTXSID10730008 |
Chemical & Physical Properties
| XLogP | 0.7 |
|---|---|
| Topological polar surface area | 38.3 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 3 |
| Heavy atoms | 14 |
| Formal charge | 0 |
| Complexity | 217 |
| Boiling point | 284.7±20.0 °C(Predicted) |
| Density | 1.111±0.06 g/cm3(Predicted) |
| Storage conditions | -20°C, protect from light |
| pKa (acidity coefficient) | 8.02±0.40(Predicted) |
| Appearance | Brown to reddish brown Liquid |