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3,4-Dimethoxy-5-hydroxybenzaldehyde
3-HYDROXY-4,5-DIMETHOXYBENZALDEHYDE · 5-Hydroxy-3,4-dimethoxybenzaldehyde · FR-2371 · ICLA-005 · 258717_ALDRICH · 3,4-Dimethoxy-5-hydr · 5-HYDROXY-VERATRALDEHYDE · 3,4-DIMETHOXY-5-HYDROXYBENZALDEHYDE
Identifikatoren & physikalische Daten
| CAS No. | 29865-90-5 |
|---|---|
| Summenformel | C9H10O4 |
| Durchschnittliche Molmasse | 182,17 g/mol |
| Monoisotopische Masse | 182,0579088 g/mol |
| SMILES | COc1cc(C=O)cc(O)c1OC |
| InChIKey | NVLTWXMZECWWPC-UHFFFAOYSA-N |
| PubChem CID | 141513 |
| EC No. | 624-297-7 |
| DTXSID | DTXSID50183978 |
Chemische & physikalische Eigenschaften
| XLogP | 1 |
|---|---|
| Polarare Oberfläche (TPSA) | 55,8 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 171 |
| Schmelzpunkt | 67-69 °C (lit.) |
| Siedepunkt | 177-180 °C/12 mmHg (lit.) |
| Dichte | 1.2481 (rough estimate) |
| Brechungsindex | 1.4500 (estimate) |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | Chloroform, Methanol |
| pKa (Säurekonstante) | 8.87±0.15(Predicted) |
| Aggregatzustand | Solid |
| Farbe | Off-White |
| InChI | 1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3 |
| InChIKey | NVLTWXMZECWWPC-UHFFFAOYSA-N |
| SMILES | COc1cc(C=O)cc(O)c1OC |
| CAS Datenbank | 29865-90-5(CAS DataBase Reference) |
| NIST chemische Informationen | 3,4-Dimethoxy-5-hydroxybenzaldehyde(29865-90-5) |
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 42 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 | 2912490090 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-37/39 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
5-Hydroxy-3,4-dimethoxybenzaldehyde is a useful synthetic intermediate. It was used in the synthesis of aryl benzothiazole derivatives with antitumor activities or as potential PET cancer imaging agents.