HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Methyl 3-hydroxy-4-methoxybenzoate
METHYL ISOVANILLATE · RARECHEM AL BF 0068 · Methyl 3-hydroxy-4-m · MethylIsovanillate>3-hydroxy-4-methoxybenzoate · Isovanillic Acid Methyl Ester · METHYL 3-HYDROXY-4-METHOXYBENZOATE · Methyl 3-hydroxy-4-methoxylbenzoate · Methyl 3-hydroxy-4-methoxybenzoate,98%
Identifikatoren & physikalische Daten
| CAS No. | 6702-50-7 |
|---|---|
| Summenformel | C9H10O4 |
| Durchschnittliche Molmasse | 182,17 g/mol |
| Monoisotopische Masse | 182,0579088 g/mol |
| SMILES | COC(=O)c1ccc(OC)c(O)c1 |
| InChIKey | QXOXUEFXRSIYSW-UHFFFAOYSA-N |
| PubChem CID | 4056967 |
| ChEMBL | CHEMBL2252125 |
| EC No. | 627-549-4 |
| DTXSID | DTXSID70398845 |
Chemische & physikalische Eigenschaften
| XLogP | 1,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 55,8 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 180 |
| Schmelzpunkt | 64-67 °C (lit.) |
| Siedepunkt | 102 °C(Press: 0.1 Torr) |
| Dichte | 1.216±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 9.15±0.10(Predicted) |
| Farbe | Light yellow to Brown |
| InChI | InChI=1S/C9H10O4/c1-12-8-4-3-6(5-7(8)10)9(11)13-2/h3-5,10H,1-2H3 |
| InChIKey | QXOXUEFXRSIYSW-UHFFFAOYSA-N |
| SMILES | C(OC)(=O)C1=CC=C(OC)C(O)=C1 |
| LogP (Verteilungskoeffizient) | 1.750 (est) |
Sicherheit & Vorschriften
| Wassergefährdungsklasse (WGK) | 3 |
|---|---|
| Zollcode | 29189990 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
| Gefahrenklasse | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Methyl 3-hydroxy-4-methoxybenzoate may be used as starting reagent in the novel synthesis of gefitinib. Synthesis involves the alkylation of starting material, followed by nitration, reduction, cyclization, chlorination and two successive amination reactions. It may be used as starting reagent in the synthesis of methyl 5-(benzo[d][1,3]dioxol-5-yl)-4-methoxy-2-nitrobenzoate.