HuagongsheHuagongshe Chemistry Print Report · For research reference only
4-Benzyloxy-3-methoxyphenylacetic Acid
NSC 169521 · RARECHEM AL BO 1518 · 4-Benzyloxy-3-methoxyphenylacetic acid · 2-(3-methoxy-4-phenylmethoxyphenyl)acetic acid · Benzeneacetic acid, 3-methoxy-4-(phenylmethoxy)-
Identifiers & Physical Properties
| CAS No. | 29973-91-9 |
|---|---|
| Molecular formula | C16H16O4 |
| Average molar mass | 272.29 g/mol |
| Monoisotopic mass | 272.10485899 g/mol |
| SMILES | COc1cc(CC(=O)O)ccc1OCc1ccccc1 |
| InChIKey | AYCIHUSEBJLTBF-UHFFFAOYSA-N |
| PubChem CID | 297964 |
| ChEMBL | CHEMBL1715051 |
| EC No. | 688-822-1 |
| DTXSID | DTXSID20305165 |
Chemical & Physical Properties
| XLogP | 2.6 |
|---|---|
| Topological polar surface area | 55.8 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 4 |
| Rotatable bonds | 6 |
| Heavy atoms | 20 |
| Formal charge | 0 |
| Complexity | 299 |
| LogP (partition coefficient) | 2.59 |
| Melting point | 100-102 °C (lit.) |
| Boiling point | 440.1±35.0 °C(Predicted) |
| Density | 1+-.0.06 g/cm3(Predicted) |
| pKa (acidity coefficient) | 4.33±0.10(Predicted) |
| Physical state | powder to crystal |
| Color | White to Light yellow |
| InChI | 1S/C16H16O4/c1-19-15-9-13(10-16(17)18)7-8-14(15)20-11-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3,(H,17,18) |
| InChIKey | AYCIHUSEBJLTBF-UHFFFAOYSA-N |
| SMILES | COc1cc(CC(O)=O)ccc1OCc2ccccc2 |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS05,GHS07 |
| Signal word | Danger |
| GHS hazard statements | H302-H315-H318-H335 |
| GHS precautionary statements | P261-P280-P305+P351+P338 |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Hazard symbols | Xi,Xn |
| Risk statements (R) | 36/37/38-41-37/38-22 |
| Safety statements (S) | 26-36 |
| Water hazard class (WGK) | 3 |
| Customs code | 2918999090 |
| Storage class | 11 - Combustible Solids |
| Hazard class | Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3 |
Safety & Regulations
| GHS classification | DangerH302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (97.5%) |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Water hazard class (WGK) | 3 |
| Customs code | 2918999090 |
| Risk statements (R) | 36/37/38-41-37/38-22 |
| Signal word | Danger |
| GHS pictogram | GHS05,GHS07 |
| Hazard symbols | Xi,Xn |
| Safety statements (S) | 26-36 |
| Storage class | 11 - Combustible Solids |
| GHS hazard statements | H302-H315-H318-H335 |
| Hazard class | Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3 |
| GHS precautionary statements | P261-P280-P305+P351+P338 |
Applications & Uses
Uses
4-Benzyloxy-3-methoxyphenylacetic acid may be used as one of the reactant in the synthesis of 1,2-bis(4-benzyloxy-3-methoxyphenyl)-3-hydroxy-propionic acid.
General Description
4-Benzyloxy-3-methoxyphenylacetic acid is an aromatic phenyl acetic acid. It has been synthesized by the benzylation of 4-hydroxy-3-methoxyphenylacetic acid.