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3,4,5-Trimethoxyphenol
ANTIAROL · Anitarol · 3,4,5-Trimethoxyphen · 3,4,5-TRIMETHOXYPHENOL · 1,3,5-TRIMETHOXYPHENOL · Antiarol, 10 mM in DMSO · Phenol, 3,4,5-trimethoxy- · 3,4,5-Trimethoxyphenol 97%
Identifikatoren & physikalische Daten
| CAS No. | 642-71-7 |
|---|---|
| Summenformel | C9H12O4 |
| Durchschnittliche Molmasse | 184,19 g/mol |
| Monoisotopische Masse | 184,07355886 g/mol |
| SMILES | COc1cc(O)cc(OC)c1OC |
| InChIKey | VTCDZPUMZAZMSB-UHFFFAOYSA-N |
| PubChem CID | 69505 |
| ChEMBL | CHEMBL1319047 |
| ChEBI | CHEBI:2760 |
| EC No. | 211-387-2 |
| DTXSID | DTXSID20214405 |
| Lokaler Name | 3,4,5-Trimethoxyphenol |
Chemische & physikalische Eigenschaften
| XLogP | 0,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 47,9 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 137 |
| Kovats Retention Index | 1614159930493044306030263065 |
| Collision Cross Section | 133.5 Ų [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]145.13 Ų [M+Na]+ [CCS Type: TW130.28 Ų [M+H-H2O]+ [CCS Type: TW132.66 Ų [M+H]+ [CCS Type: TW145.67 Ų [M+K]+ [CCS Type: TW |
| Schmelzpunkt | 145-149 °C |
| Siedepunkt | 278.13°C (rough estimate) |
| Dichte | 1.2067 (rough estimate) |
| Brechungsindex | 1.4345 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Soluble in chloroform. |
| Aggregatzustand | Powder and/or Chunks |
| pKa (Säurekonstante) | 9.72±0.23(Predicted) |
| Farbe | Light yellow to beige to light brown |
| BRN | 1958573 |
| InChI | 1S/C9H12O4/c1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4-5,10H,1-3H3 |
| InChIKey | VTCDZPUMZAZMSB-UHFFFAOYSA-N |
| SMILES | COc1cc(O)cc(OC)c1OC |
| CAS Datenbank | 642-71-7(CAS DataBase Reference) |
| NIST chemische Informationen | Phenol, 3,4,5-trimethoxy-(642-71-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract 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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (97.8%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29095000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 37/39-26 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2 |
Anwendungen & Verwendung
Verwenden
3,4,5-Trimethoxyphenol is a useful synthetic intermediate in the synthesis of Thymonin (T413210); a flavonoid compound with potential antioxidant activity against peroxyl radicals.