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Methyl 3,4-Dihydroxybenzoate
METHYL PROTOCATECHUATE · Protocatechuic Acid Methyl Ester · NSC 146458 · RARECHEM AL BF 0069 · Methyl 3,4-dihydroxy · Protocatechuic acid methyl · METHYL 3,4-DIHYDROXYBENZOATE · 3,4-Dihydroxy MetDyl Benzoate
Identifikatoren & physikalische Daten
| CAS No. | 2150-43-8 |
|---|---|
| Summenformel | C8H8O4 |
| Durchschnittliche Molmasse | 168,15 g/mol |
| Monoisotopische Masse | 168,04225874 g/mol |
| SMILES | COC(=O)c1ccc(O)c(O)c1 |
| InChIKey | CUFLZUDASVUNOE-UHFFFAOYSA-N |
| PubChem CID | 287064 |
| ChEMBL | CHEMBL486027 |
| ChEBI | CHEBI:132366 |
| EC No. | 677-539-9 |
| DTXSID | DTXSID20301804 |
Chemische & physikalische Eigenschaften
| XLogP | 1,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 66,8 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 168 |
| Schmelzpunkt | 134-135°C |
| Siedepunkt | 120-180 °C(Press: 1.5 Torr) |
| Dichte | 1.354±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | DMSO (Slightly), Methanol (Slightly) |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 8.19±0.18(Predicted) |
| Farbe | White to Off-White |
| BRN | 1637939 |
| CAS Datenbank | 2150-43-8(CAS DataBase Reference) |
| NIST chemische Informationen | Benzoic acid, 3,4-dihydroxy-, methyl ester(2150-43-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (11.1%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 9 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (11.1%) |
| Zollcode | 29182900 |
| R-Sätze (R) | 36/37/38 |
| Sicherheitshinweise (S) | 26-36-37 |
Anwendungen & Verwendung
Verwenden
The methyl ester of 3,4-Dihydroxybenzoic Acid (D451680) with antioxidant properties.