HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3',4'-Dihydroxyacetophenone
1-(3,4-dihydroxyphenyl)ethan-1-one · 1-(3,4-dihydroxyphenyl)ethanone · Pungenol · FEMA 3662 · qingxintong · 4-ACETOCATECHOL · acetopyrocatechol · Acetylpyrocatechol
Identifikatoren & physikalische Daten
| CAS No. | 1197-09-7 |
|---|---|
| Summenformel | C8H8O3 |
| Durchschnittliche Molmasse | 152,15 g/mol |
| Monoisotopische Masse | 152,04734412 g/mol |
| SMILES | CC(=O)c1ccc(O)c(O)c1 |
| InChIKey | UCQUAMAQHHEXGD-UHFFFAOYSA-N |
| PubChem CID | 14530 |
| ChEMBL | CHEMBL243161 |
| ChEBI | CHEBI:69446 |
| EC No. | 670-471-0 |
| DTXSID | DTXSID30152546 |
Chemische & physikalische Eigenschaften
| XLogP | 1,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 57,5 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 155 |
| Stoffklassen | Industrial compound |
| Schmelzpunkt | 116 °C117 °C |
| Physical Description | Solid |
| Siedepunkt | 127-133 °C(Press: 11 Torr) |
| Dichte | 1.291±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | DMSO (Soluble), Methanol (Slightly) |
| pKa (Säurekonstante) | 8.00±0.18(Predicted) |
| Aggregatzustand | Solid |
| Farbe | Off-White to Beige |
| InChI | InChI=1S/C8H8O3/c1-5(9)6-2-3-7(10)8(11)4-6/h2-4,10-11H,1H3 |
| InChIKey | UCQUAMAQHHEXGD-UHFFFAOYSA-N |
| SMILES | C(=O)(C1=CC=C(O)C(O)=C1)C |
| LogP (Verteilungskoeffizient) | 1.056 (est) |
| CAS Datenbank | 1197-09-7(CAS DataBase Reference) |
| NIST chemische Informationen | 3,4-Dihydroxyacetophenone(1197-09-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (25%) |
| Zollcode | 2914390090 |
| RTECS-Nr. | KM5775200 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36-36/37 |
| Gefahrenklasse | IRRITANT |
Anwendungen & Verwendung
Verwenden
3'',4''-Dihydroxyacetophenone is an active constituent of Chinese medicine and also has antimelanogenic actiivity.
Herstellung & Synthese
synthetische
Preparation by Fries rearrangement of pyrocatechol diacetate with aluminium chloride in nitrobenzene between 75° and 95° (80%)(43%)or in chlorobenzene at 80° (83%).