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2,6-Dihydroxyanthrachinon
2,6-dihydroxy-anthraquinon · 2,6-Dihydroxy-9,10-anthracenedione · 2,6-DHAQ · NSC-33531 · Anthraflavin · anthraflavicaci · Anthrafravic acid · ANTHRAFLAVIC ACID
Identifikatoren & physikalische Daten
| CAS No. | 84-60-6 |
|---|---|
| Summenformel | C14H8O4 |
| Durchschnittliche Molmasse | 240,21 g/mol |
| Monoisotopische Masse | 240,04225874 g/mol |
| SMILES | O=C1c2ccc(O)cc2C(=O)c2ccc(O)cc21 |
| InChIKey | APAJFZPFBHMFQR-UHFFFAOYSA-N |
| PubChem CID | 6776 |
| ChEMBL | CHEMBL298398 |
| ChEBI | CHEBI:34250 |
| EC No. | 201-544-3 |
| DTXSID | DTXSID6036546 |
| Lokaler Name | 2,6-Dihydroxyanthrachinon |
Chemische & physikalische Eigenschaften
| XLogP | 2,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 74,6 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 18 |
| Formalladung | 0 |
| Komplexität | 342 |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Schmelzpunkt | >320 °C(lit.) |
| Siedepunkt | 342.92°C (rough estimate) |
| Dichte | 1.3032 (rough estimate) |
| Brechungsindex | 1.5430 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Soluble in DMSO |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 6.72±0.20(Predicted) |
| Farbe | Light yellow to Brown to Dark green |
| Stabilität | Stable. Incompatible with strong oxidizing agents. |
| InChI | 1S/C14H8O4/c15-7-1-3-9-11(5-7)14(18)10-4-2-8(16)6-12(10)13(9)17/h1-6,15-16H |
| InChIKey | APAJFZPFBHMFQR-UHFFFAOYSA-N |
| SMILES | Oc1ccc2C(=O)c3cc(O)ccc3C(=O)c2c1 |
| LogP (Verteilungskoeffizient) | 3.360 (est) |
| CAS Datenbank | 84-60-6(CAS DataBase Reference) |
| EPA chemische Informationen | 9,10-Anthracenedione, 2,6-dihydroxy- (84-60-6) |
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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: 9,10-Anthracenedione, 2,6-dihydroxy- |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29146990 |
| RTECS-Nr. | CB6675000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-37/39-36/37 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
Anthraflavic acid can be used as a starting material to synthesize tetrahydroxy tetrathiafulvalene (TTF) derivatives, which are used as redox-active building blocks in supramolecular and materials science. It is also utilized to prepare phosphanylidene anthra[2,1-b]furans by reacting with dialkyl acetylenedicarboxylates and triphenylphosphine.