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3-Methoxycatechin
1,2-Benzenediol, 3-methoxy- · 3-methocycatechol · NSC 66525 · AKOS 233-07 · 3-METHOXYCATECHOL · 6-methoxycatechol · 1-O-Methylpyrogallol · 2,3-Dihydroxyanisole
Identifikatoren & physikalische Daten
| CAS No. | 934-00-9 |
|---|---|
| Summenformel | C7H8O3 |
| Durchschnittliche Molmasse | 140,14 g/mol |
| Monoisotopische Masse | 140,04734412 g/mol |
| SMILES | COc1cccc(O)c1O |
| InChIKey | LPYUENQFPVNPHY-UHFFFAOYSA-N |
| PubChem CID | 13622 |
| ChEMBL | CHEMBL1518159 |
| ChEBI | CHEBI:141700 |
| EC No. | 213-276-4 |
| DTXSID | DTXSID4020826 |
| Lokaler Name | 3-Methoxycatechin |
Chemische & physikalische Eigenschaften
| XLogP | 0,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 49,7 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 105 |
| Ionization Efficiency | Positive0.792.7Agilent XCTElectrospray ionizationformic acid (5.3nM) |
| Collision Cross Section | 124.48 Ų [M+H-H2O]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]124.7 Ų [M+H]+ [CCS Type: TW |
| Schmelzpunkt | 38-43 °C (lit.) |
| Siedepunkt | 146-147 °C/15 mmHg (lit.) |
| Dichte | 1.270 |
| Brechungsindex | 1.4638 (estimate) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Store below +30°C. |
| Löslichkeit | Chloroform (Sparingly), Methanol (Slightly) |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 9.42±0.10(Predicted) |
| Farbe | White to Off-White |
| BRN | 1909165 |
| InChI | InChI=1S/C7H8O3/c1-10-6-4-2-3-5(8)7(6)9/h2-4,8-9H,1H3 |
| InChIKey | LPYUENQFPVNPHY-UHFFFAOYSA-N |
| SMILES | C1(O)=CC=CC(OC)=C1O |
| LogP (Verteilungskoeffizient) | 0.937 (est) |
| CAS Datenbank | 934-00-9(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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | 3-Methoxycatechol: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29095000 |
| RTECS-Nr. | CZ9002750 |
| 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
3-Methoxycatechol is used to prepare polyphenolic deoxybenzoins as potential antioxidants and tyrosinase inhibitors.