HuagongsheHuagongshe Chemistry Print Report · For research reference only
Benzoic acid, 4-(4-methoxybenzoyl)-, methyl ester
METHYL 4-(4-METHOXYBENZOYL)BENZOATE · 4-(4-methoxybenzeneformyl)methyl benzoate · 4-(4-METHOXY-BENZOYL)-BENZOIC ACIDMETHYL ESTER · Benzoic acid, 4-(4-methoxybenzoyl)-, methyl ester
Identifiers & Physical Properties
| CAS No. | 71616-84-7 |
|---|---|
| Molecular formula | C16H14O4 |
| Average molar mass | 270.28 g/mol |
| Monoisotopic mass | 270.08920893 g/mol |
| SMILES | COC(=O)c1ccc(C(=O)c2ccc(OC)cc2)cc1 |
| InChIKey | XISRQQMWSGOFJV-UHFFFAOYSA-N |
| PubChem CID | 257913 |
| DTXSID | DTXSID80292941 |
Chemical & Physical Properties
| XLogP | 3.6 |
|---|---|
| Topological polar surface area | 52.6 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 4 |
| Rotatable bonds | 5 |
| Heavy atoms | 20 |
| Formal charge | 0 |
| Complexity | 336 |
| Storage conditions | Sealed in dry,Room Temperature |
| Solubility | soluble in DMSO |
| Physical state | Solid |
| Color | Light Pink |
Applications & Uses
Uses
NSC 86530 is an intermediate in the synthesis of 4-[4-(2-Propyn-1-yloxy)benzoyl]benzoic Acid (P838505), which is a benzophenone residue used for Protein Photolabeling. 4-[4-(2-Propyn-1-yloxy)benzoyl]benzoic Acid can also be used for the synthesis of new Thiodigalactoside-Based chemical probes to label galectin-3.