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2',3',4'-Trihydroxyacetophenon
GALLACETOPHENONE · 1-(2,3,4-Trihydroxyphenyl)ethanone · Trihydroxyacetophenone · 2,3,4-TRIHYDROXYACETOPHENONE · 1-(2,3,4-trihydroxyphenyl)ethan-1-one · EUGALLOL · c.i.57000 · C.I. 57000
Identifikatoren & physikalische Daten
| CAS No. | 29477-54-1 |
|---|---|
| Summenformel | C8H8O4 |
| Durchschnittliche Molmasse | 168,15 g/mol |
| Monoisotopische Masse | 168,04225874 g/mol |
| SMILES | CC(=O)c1ccc(O)c(O)c1O |
| InChIKey | XIROXSOOOAZHLL-UHFFFAOYSA-N |
| PubChem CID | 10706 |
| ChEMBL | CHEMBL242540 |
| ChEBI | CHEBI:193439 |
| EC No. | 208-430-2 |
| DTXSID | DTXSID2060179 |
| Lokaler Name | 2',3',4'-Trihydroxyacetophenon |
Chemische & physikalische Eigenschaften
| XLogP | 1,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 77,8 |
| H-Brücken-Donoren | 3 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 180 |
| SpringerMaterials Properties | Chemical shift |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Schmelzpunkt | 169-172 °C(lit.) |
| Siedepunkt | 257.07°C (rough estimate) |
| Dichte | 1.3037 (rough estimate) |
| Brechungsindex | 1.5090 (estimate) |
| Lagerbedingungen | Storage temp. 2-8°C |
| pKa (Säurekonstante) | 7.81±0.23(Predicted) |
| Aggregatzustand | powder to crystal |
| Farbe | White to Orange to Green |
| Merck | 14,4342 |
| InChI | InChI=1S/C8H8O4/c1-4(9)5-2-3-6(10)8(12)7(5)11/h2-3,10-12H,1H3 |
| InChIKey | XIROXSOOOAZHLL-UHFFFAOYSA-N |
| SMILES | C(=O)(C1=CC=C(O)C(O)=C1O)C |
| CAS Datenbank | 528-21-2(CAS DataBase Reference) |
| NIST chemische Informationen | Ethanone, 1-(2,3,4-trihydroxyphenyl)-(528-21-2) |
| EPA chemische Informationen | Ethanone, 1-(2,3,4-trihydroxyphenyl)- (528-21-2) |
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 6 reports by companies from 3 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 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29145090 |
| RTECS-Nr. | AN0527000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 24/25 |
| Gefahrenklasse | IRRITANT |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Antiseptic.
Herstellung & Synthese
synthetische
Preparation by Fries rearrangement of pyrogallol triacetate with aluminium chloride without solvent.