HuagongsheHuagongshe Chemistry Print Report · For research reference only
4-[[2-Bromo-4-(hydroxymethyl)-6-methoxyphenoxy]methyl]benzoic acid
4-{[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]methyl}benzoic acid · Benzoic acid, 4-[[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]methyl]-
![4-[[2-Bromo-4-(hydroxymethyl)-6-methoxyphenoxy]methyl]benzoic acid molecular structure](/img/chemical/178819831.png)
Identifiers & Physical Properties
| CAS No. | 664318-78-9 |
|---|---|
| Molecular formula | C16H15BrO5 |
| Average molar mass | 367.19 g/mol |
| SMILES | COc1cc(CO)cc(Br)c1OCc1ccc(C(=O)O)cc1 |
| InChIKey | PEGJVTINIIQLGE-UHFFFAOYSA-N |
Chemical & Physical Properties
| XLogP | 2.7 |
|---|---|
| Topological polar surface area | 76 |
| Hydrogen bond donors | 2 |
| Hydrogen bond acceptors | 5 |
| Rotatable bonds | 6 |
| Heavy atoms | 22 |
| Formal charge | 0 |
| Complexity | 356 |
| Boiling point | 535.2±50.0 °C(Predicted) |
| Density | 1.525±0.06 g/cm3(Predicted) |
| pKa (acidity coefficient) | 4.15±0.10(Predicted) |