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7-Methoxybenzo-1,3-dioxol-5-carboxaldehyd
5-METHOXYPIPERONAL · 3-METHOXYPIPERONAL · MYRISTICIN ALDEHYDE · 3-METHOXY-4,5-METHYLENEDIOXYBENZALDEHYDE · 7-methoxy-3-benzodioxole-5-carboxaldehyde · 7-Methoxy-1,3-benzodioxole-5-carbaldehyde · 5-Methoxypiperonal , (Myristicin Aldehyde) · 5-Methoxy-3,4-(methylenedioxy)benzaldehyde
Identifikatoren & physikalische Daten
| CAS No. | 5780-07-4 |
|---|---|
| Summenformel | C9H8O4 |
| Durchschnittliche Molmasse | 180,16 g/mol |
| Monoisotopische Masse | 180,04225874 g/mol |
| SMILES | COc1cc(C=O)cc2c1OCO2 |
| InChIKey | LOFRBHZYZCIOJO-UHFFFAOYSA-N |
| PubChem CID | 22016 |
| ChEMBL | CHEMBL3577782 |
| EC No. | 227-304-8 |
| DTXSID | DTXSID9064001 |
| Lokaler Name | 7-Methoxybenzo-1,3-dioxol-5-carboxaldehyd |
Chemische & physikalische Eigenschaften
| XLogP | 1,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 44,8 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 194 |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Schmelzpunkt | 130-132°C |
| Siedepunkt | 110-115 °C(Press: 0.5 Torr) |
| Dichte | 1.321±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Aggregatzustand | solid |
| Löslichkeit | Insoluble in water. |
| BRN | 384077 |
| InChI | 1S/C9H8O4/c1-11-7-2-6(4-10)3-8-9(7)13-5-12-8/h2-4H,5H2,1H3 |
| InChIKey | LOFRBHZYZCIOJO-UHFFFAOYSA-N |
| SMILES | COc1cc(C=O)cc2OCOc12 |
| LogP (Verteilungskoeffizient) | 1.310 (est) |
| CAS Datenbank | 5780-07-4(CAS DataBase Reference) |
| EPA chemische Informationen | 1,3-Benzodioxole-5-carboxaldehyde, 7-methoxy- (5780-07-4) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, 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. |
|---|---|
| Regulatorische Informationen | Chemical: 1,3-Benzodioxole-5-carboxaldehyde, 7-methoxy- |
| Weitere Sicherheitsinformationen | Evaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia |
| Hazard Classes and Categories | Skin Irrit. 2 (50%) |
| Wassergefährdungsklasse (WGK) | WGK 3 |
| TSCA-Inventar-Status | TSCA listed |
| R-Sätze (R) | 36/37/38 |
| Sicherheitshinweise (S) | 26-36/37/39 |
| Gefahrenklasse | IRRITANTAquatic Chronic 2 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
5-Methoxypiperonal is used in the synthesis of oxazole combretastatin A-4 analogs showing anti-tumor activity. It is also used in the synthesis of endothelin-A antagonist ABT-546, and further in the synthesis of antidepressant rolipram.