HuagongsheHuagongshe Chemistry Print Report · For research reference only
3-Methyl-1(3H)-isobenzofuranone
n-Butylphthalide-010 · Butyphthalide impurity10 · Butylphthalide Impurity 10 · 3-Butylphthalide Impurity 8 · 3-Butylphthalide Impurity A · 3-methyl-3H-2-benzofuran-1-one · 3-methylisobenzofuran-1(3H)-one · 3-Methyl-2-benzofuran-1(3H)-one
Identifiers & Physical Properties
| CAS No. | 3453-64-3 |
|---|---|
| Molecular formula | C9H8O2 |
| Average molar mass | 148.16 g/mol |
| Monoisotopic mass | 148.0524295 g/mol |
| SMILES | CC1OC(=O)c2ccccc21 |
| InChIKey | XJVDIMLQFRPIMP-UHFFFAOYSA-N |
| PubChem CID | 18939 |
| DTXSID | DTXSID10875862 |
Chemical & Physical Properties
| XLogP | 1.4 |
|---|---|
| Topological polar surface area | 26.3 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 2 |
| Rotatable bonds | 0 |
| Heavy atoms | 11 |
| Formal charge | 0 |
| Complexity | 176 |
| LogP (partition coefficient) | 1.41 |
| Boiling point | 272-274 °C(Press: 758 Torr) |
| Density | 1.175±0.06 g/cm3(Predicted) |
| Storage conditions | Storage temp. 2-8°C |
| Appearance | Light yellow to yellow Liquid |
Applications & Uses
Uses
3-Methylphthalide is used as a pharmaceutical compound containing butylphthalide and cosolvent for treating ischemic cerebrovascular disease and relieving nerve function impairment after apoplexy.