HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Benzoic acid, 3-methoxy-4-methyl-, methyl ester
METHYL 4-METHYL-M-ANISATE · METHYL 3-METHOXY-P-TOLUATE · Methyl 3-methoxy-4-methylbenzoate · 4-METHYL-M-ANISIC ACID METHYL ESTER · Methyl3-Methoxy-4-methylbenzoate>3-METHOXY-P-TOLUIC ACID METHYL ESTER · Methyl 4-methyl-3-(methyloxy)benzoate · Methyl 3-methoxy-4-methylbenzoate, 98+% · 3-Methoxy-4-methylbenzoate methyl ester
Identifikatoren & physikalische Daten
| CAS No. | 3556-83-0 |
|---|---|
| Summenformel | C10H12O3 |
| Durchschnittliche Molmasse | 180,2 g/mol |
| Monoisotopische Masse | 180,07864424 g/mol |
| SMILES | COC(=O)c1ccc(C)c(OC)c1 |
| InChIKey | LLEXCSBUSVRBCA-UHFFFAOYSA-N |
| PubChem CID | 591123 |
| EC No. | 609-142-3 |
| DTXSID | DTXSID30343639 |
Chemische & physikalische Eigenschaften
| XLogP | 2,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 35,5 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 179 |
| Schmelzpunkt | 50-54 °C (lit.) |
| Siedepunkt | 119-120°C 1mm |
| Dichte | 1.075±0.06 g/cm3(Predicted) |
| Brechungsindex | 1.5295 |
| Flammpunkt | >230 °F |
| Aggregatzustand | powder to crystal |
| Farbe | White to Almost white |
| BRN | 1948339 |
| InChI | InChI=1S/C10H12O3/c1-7-4-5-8(10(11)13-3)6-9(7)12-2/h4-6H,1-3H3 |
| InChIKey | LLEXCSBUSVRBCA-UHFFFAOYSA-N |
| SMILES | C(OC)(=O)C1=CC=C(C)C(OC)=C1 |
| CAS Datenbank | 3556-83-0(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (97.6%): 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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (97.6%) |
| Wassergefährdungsklasse (WGK) | 1 |
| Zollcode | 29189900 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
Methyl 3-Methoxy-4-methylbenzoate has been used as a reactant in the preparation of an antimalaria drug that consists of the 4-aminoquinoline pharmacophore of chloroquine with clotrimazole-based antimalarials.