HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
1-(2-Hydroxy-3,4-dimethoxyphenyl)ethan-1-one
AKOS 212-80 · 3,4-Methoxy-2-Hydroxyacetophenone · 3,4-DIMETHOXY-2-HYDROXYACETOPHENONE · GALLACETOPHENONE-3,4-DIMETHYL ETHER · 2-HYDROXY-3,4-DIMETHOXYACETOPHENONE · 2-HYDROXY-3,4'-DIMETHOXYACETOPHENONE · GALLACETOPHENONE 3',4'-DIMETHYL ETHER · Gallacetophenone 3’，4’-Dimethyl Ether
Identifikatoren & physikalische Daten
| CAS No. | 5396-18-9 |
|---|---|
| Summenformel | C10H12O4 |
| Durchschnittliche Molmasse | 196,2 g/mol |
| Monoisotopische Masse | 196,07355886 g/mol |
| SMILES | COc1ccc(C(C)=O)c(O)c1OC |
| InChIKey | BCEPNLMYVYJIHU-UHFFFAOYSA-N |
| PubChem CID | 219639 |
| EC No. | 680-108-8 |
| DTXSID | DTXSID40277214 |
Chemische & physikalische Eigenschaften
| XLogP | 1,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 55,8 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 204 |
| Schmelzpunkt | 75-77°C |
| Siedepunkt | 308.1±37.0 °C(Predicted) |
| Dichte | 1.172±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Refrigerator |
| Löslichkeit | Chloroform, Methanol |
| pKa (Säurekonstante) | 9.79±0.15(Predicted) |
| Aggregatzustand | powder |
| Farbe | Off-White |
| InChI | InChI=1S/C10H12O4/c1-6(11)7-4-5-8(13-2)10(14-3)9(7)12/h4-5,12H,1-3H3 |
| InChIKey | BCEPNLMYVYJIHU-UHFFFAOYSA-N |
| SMILES | C(=O)(C1=CC=C(OC)C(OC)=C1O)C |
| CAS Datenbank | 5396-18-9(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29145090 |
| Gefahrensymbole | Xi |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Gallacetophenone 3’,4’-Dimethyl ether is a phenolic compound with potential 2,2-diphenyl-1-picrylhydrazyl (DPPH) radical-scavenging activity.
Herstellung & Synthese
synthetische
Preparation by reaction of acetyl chloride on pyrogallol trimethyl ether,with aluminium chloride in carbon disulfide, in boiling ethyl ether (77%) or in benzene at 45–50° (77%) with mercuric chloride without solvent at 100° (40%).