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Benzoic acid, 3,5-dimethyl-, methyl ester
RARECHEM AL BF 0341 · METHYL 3,5-DIMETHYLBENZOATE · 3,5-Dimethylbenzoic acid methyl · Methyl 3,5-dimethylbenzoate 98% · 3,5-DIMETHYLBENZOIC ACID METHYL ESTER · Benzoic acid, 3,5-dimethyl-, methyl ester
Identifikatoren & physikalische Daten
| CAS No. | 25081-39-4 |
|---|---|
| Summenformel | C10H12O2 |
| Durchschnittliche Molmasse | 164,2 g/mol |
| Monoisotopische Masse | 164,08372962 g/mol |
| SMILES | COC(=O)c1cc(C)cc(C)c1 |
| InChIKey | PEVXENGLERTHJE-UHFFFAOYSA-N |
| PubChem CID | 32786 |
| ChEMBL | CHEMBL2252111 |
| DTXSID | DTXSID90179774 |
Chemische & physikalische Eigenschaften
| XLogP | 2,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 155 |
| Kovats Retention Index | 224.31 |
| Schmelzpunkt | 31-33 °C (lit.) |
| Siedepunkt | 239-240 °C (lit.) |
| Dichte | 1.027 g/mL at 25 °C (lit.) |
| Brechungsindex | 1.5160 (estimate) |
| Flammpunkt | 224 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | solid |
| InChI | 1S/C10H12O2/c1-7-4-8(2)6-9(5-7)10(11)12-3/h4-6H,1-3H3 |
| InChIKey | PEVXENGLERTHJE-UHFFFAOYSA-N |
| SMILES | COC(=O)c1cc(C)cc(C)c1 |
Sicherheit & Vorschriften
| Wassergefährdungsklasse (WGK) | 3 |
|---|---|
| Zollcode | 2916399090 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Methyl 3,5-dimethylbenzoate may be used in the preparation of four carbon isostere related to highly active 4-pyridinemethanols, which were subsequently evaluated for their antimalarial activity. It may be used in the total synthesis of (±)-indoxamycin B.