HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-Benzyloxy-3-methoxybenzaldehyd
NSC 44876 · NSC 22599 · NSC 208757 · ASISCHEM N39068 · BENZYL VANILLIN · O-BENZYLVANILLIN · ZERENEX E/4048067 · AKOS BBS-00003156
Identifikatoren & physikalische Daten
| CAS No. | 2426-87-1 |
|---|---|
| Summenformel | C15H14O3 |
| Durchschnittliche Molmasse | 242,27 g/mol |
| Monoisotopische Masse | 242,09429431 g/mol |
| SMILES | COc1cc(C=O)ccc1OCc1ccccc1 |
| InChIKey | JSHLOPGSDZTEGQ-UHFFFAOYSA-N |
| PubChem CID | 75506 |
| ChEMBL | CHEMBL3278089 |
| EC No. | 219-379-0 |
| DTXSID | DTXSID80178958 |
| Lokaler Name | 4-Benzyloxy-3-methoxybenzaldehyd |
Chemische & physikalische Eigenschaften
| XLogP | 2,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 35,5 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 5 |
| Schwere Atome | 18 |
| Formalladung | 0 |
| Komplexität | 248 |
| Stoffklassen | Other Classes -> Benzaldehydes |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Physical Description | Beige crystalline solid[Sigma-Aldrich MSDS] |
| Schmelzpunkt | 62-64 °C (lit.) |
| Siedepunkt | 213-215°C 3,5mm |
| Dichte | 1.1515 (rough estimate) |
| Brechungsindex | 1.5570 (estimate) |
| Flammpunkt | 213-215°C/3.5mm |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Löslichkeit | Soluble in chloroform, methanol. |
| Aggregatzustand | Solid |
| Farbe | Off-White to Pale Yellow |
| BRN | 1464258 |
| InChI | InChI=1S/C15H14O3/c1-17-15-9-13(10-16)7-8-14(15)18-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3 |
| InChIKey | JSHLOPGSDZTEGQ-UHFFFAOYSA-N |
| SMILES | C(=O)C1=CC=C(OCC2=CC=CC=C2)C(OC)=C1 |
| CAS Datenbank | 2426-87-1(CAS DataBase Reference) |
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 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Gefahrenübersicht | May cause irritation[Sigma-Aldrich MSDS] |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29125000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 22-24/25-37-26 |
| Gefahrenklasse | IRRITANT |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
4-Benzyloxy-3-methoxybenzaldehyde was used in the synthesis of 1,2-bis(4-benzyloxy-3-methoxyphenyl)-3-hydroxy-propionic acid1. It was also used in first enantioselective total synthesis of a neurotrophic (-)-talaumidin. 4-Benzyloxy-3-methoxybenzaldehyde reacts with benzohydrazide to yield (E)-N-(4-benzyloxy-3-methoxybenzylidene)benzohydrazide.