HuagongsheHuagongshe Chemistry Print Report · For research reference only
3,4-Diethoxyphenylacetic acid
2-(3,4-DIETHOXYPHENYL)ACETIC ACID · AKOS B006522 · 3,4-Diethyloxy · VITAS-BB TBB000357 · RARECHEM AL BO 0610 · ART-CHEM-BB B006522 · CHEMBRDG-BB 3006522 · Drotaveraldine Impurity 01
Identifiers & Physical Properties
| CAS No. | 38464-04-9 |
|---|---|
| Molecular formula | C12H16O4 |
| Average molar mass | 224.25 g/mol |
| Monoisotopic mass | 224.10485899 g/mol |
| SMILES | CCOc1ccc(CC(=O)O)cc1OCC |
| InChIKey | FIKUHWAANCXBGJ-UHFFFAOYSA-N |
| PubChem CID | 579813 |
| EC No. | 253-957-3 |
| DTXSID | DTXSID80191783 |
Chemical & Physical Properties
| XLogP | 2 |
|---|---|
| Topological polar surface area | 55.8 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 4 |
| Rotatable bonds | 6 |
| Heavy atoms | 16 |
| Formal charge | 0 |
| Complexity | 217 |
| Melting point | 77-79°C |
| Boiling point | 357.2±27.0 °C(Predicted) |
| Density | 1.133±0.06 g/cm3(Predicted) |
| Storage conditions | Sealed in dry,Room Temperature |
| Solubility | soluble in Methanol |
| Physical state | powder to crystal |
| pKa (acidity coefficient) | 4.36±0.10(Predicted) |
| Color | White to Orange to Green |
| InChI | InChI=1S/C12H16O4/c1-3-15-10-6-5-9(8-12(13)14)7-11(10)16-4-2/h5-7H,3-4,8H2,1-2H3,(H,13,14) |
| InChIKey | FIKUHWAANCXBGJ-UHFFFAOYSA-N |
| SMILES | C1(CC(O)=O)=CC=C(OCC)C(OCC)=C1 |
| CAS DataBase Reference | 38464-04-9(CAS DataBase Reference) |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H315-H319 |
| GHS precautionary statements | P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 |
| Hazard symbols | Xi |
| Customs code | 2918.99.4700 |
| Hazard class | IRRITANT |
| REACH registrations | Active |
Safety & Regulations
| Customs code | 2918.99.4700 |
|---|---|
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi |
| Hazard class | IRRITANT |
| GHS hazard statements | H315-H319 |
| REACH registrations | Active |
| GHS precautionary statements | P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 |
Applications & Uses
Uses
3,4-Diethoxyphenylacetic acid is used as an intermediate in the drug drotaverine (trataverine).