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3-Ethoxysalicylaldehyd
3-ETHOXY-2-HYDROXYBENZALDEHYDE · Novovanillin · Ethoxysalicylaldehyde · 3-EthoxysaL · O-ETHYLVANILLIN · o-Ethylvanilline · AKOS BBS-00003146 · TIMTEC-BB SBB008590
Identifikatoren & physikalische Daten
| CAS No. | 492-88-6 |
|---|---|
| Summenformel | C9H10O3 |
| Durchschnittliche Molmasse | 166,17 g/mol |
| Monoisotopische Masse | 166,06299418 g/mol |
| SMILES | CCOc1cccc(C=O)c1O |
| InChIKey | OFQBYHLLIJGMNP-UHFFFAOYSA-N |
| PubChem CID | 68117 |
| EC No. | 207-765-1 |
| DTXSID | DTXSID3060083 |
| Lokaler Name | 3-Ethoxysalicylaldehyd |
Chemische & physikalische Eigenschaften
| XLogP | 1,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 46,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 147 |
| Schmelzpunkt | 66-68 °C (lit.) |
| Siedepunkt | 263-264 °C (lit.) |
| Dichte | 1.1097 (rough estimate) |
| Brechungsindex | 1.4500 (estimate) |
| Flammpunkt | 263-264°C |
| Lagerbedingungen | under inert gas (nitrogen or Argon) at 2-8°C |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 8.30±0.10(Predicted) |
| Farbe | Light yellow to Brown to Dark green |
| Löslichkeit | Soluble in cold water. Insoluble in methanol, ethanol, acetone and acetonitrile |
| InChI | InChI=1S/C9H10O3/c1-2-12-8-5-3-4-7(6-10)9(8)11/h3-6,11H,2H2,1H3 |
| InChIKey | OFQBYHLLIJGMNP-UHFFFAOYSA-N |
| SMILES | C(=O)C1=CC=CC(OCC)=C1O |
| CAS Datenbank | 492-88-6(CAS DataBase Reference) |
| EPA chemische Informationen | Benzaldehyde, 3-ethoxy-2-hydroxy- (492-88-6) |
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 45 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 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29124990 |
| RTECS-Nr. | CU6123000 |
| R-Sätze (R) | 36/37/38 |
| Toxizität | LD50 ipr-mus: 360 mg/kg COREAF 238,2576,54 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
3-Ethoxysalicylaldehyde was used in the preparation of:Schiff base ligand via condensation with trans-1,2-diaminocyclohexanesubstituted salen-type Schiff base ligandsa new Schiff base, 2-ethoxy-6-[(3-methylaminopropylimino)methyl]phenol, via reaction with N-methylpropane-1,3-diamine