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1-(3,5-Dihydroxyphenyl)ethan-1-on
1-(3,5-dihydroxyphenyl)ethan-1-one · 5-ACETYLRESORCINOL · 3',5'-Dihydroxyacetophenone · 1-(3,5-dihydroxyphenyl)-ethanone · TerbutalineImpurity51 · 3,5-DIHYDROXYACETOPHENON · 3,5-Dihydroxyacetophnone · 3,5-Dihydroxyacetophemone
Identifikatoren & physikalische Daten
| CAS No. | 51863-60-6 |
|---|---|
| Summenformel | C8H8O3 |
| Durchschnittliche Molmasse | 152,15 g/mol |
| Monoisotopische Masse | 152,04734412 g/mol |
| SMILES | CC(=O)c1cc(O)cc(O)c1 |
| InChIKey | WQXWIKCZNIGMAP-UHFFFAOYSA-N |
| PubChem CID | 103993 |
| ChEMBL | CHEMBL507042 |
| ChEBI | CHEBI:173645 |
| EC No. | 257-480-1 |
| DTXSID | DTXSID80199825 |
| Lokaler Name | 1-(3,5-Dihydroxyphenyl)ethan-1-on |
Chemische & physikalische Eigenschaften
| XLogP | 0,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 57,5 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 145 |
| Schmelzpunkt | 147 - 148 °C145-146 °C(lit.) |
| Physical Description | Solid |
| Siedepunkt | 234.6°C (rough estimate) |
| Dichte | 1.2143 (rough estimate) |
| Brechungsindex | 1.4447 (estimate) |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | DMSO (Slightly), Methanol (Slightly) |
| pKa (Säurekonstante) | 8.63±0.10(Predicted) |
| Aggregatzustand | Powder |
| Farbe | Off-white to brown |
| BRN | 1936502 |
| InChI | InChI=1S/C8H8O3/c1-5(9)6-2-7(10)4-8(11)3-6/h2-4,10-11H,1H3 |
| InChIKey | WQXWIKCZNIGMAP-UHFFFAOYSA-N |
| SMILES | C(=O)(C1=CC(O)=CC(O)=C1)C |
| LogP (Verteilungskoeffizient) | 1.019 (est) |
| CAS Datenbank | 51863-60-6(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 53 reports by companies from 5 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 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-37/39-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
3',5'-Dihydroxyacetophenone is a dihydroxy derivative of acetophenone. 3',5'-Dihydroxyacetophenone shows inhibitory activity towards plant germination and growth as well as some antitumor activity.
Herstellung & Synthese
synthetische
Preparation from 3,5-dimethoxyacetophenone (SM) by demethylation with aluminium chloride in refluxing chlorobenzene (71%) The starting material (SM) was prepared by a three-step procedure from 3,5-dimethoxy-benzoic acid.