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Flamenol
5-METHOXYRESORCINOL · Flamenol · 3,5-DIHYDROXYANISOLE · 5-Methoxybenzene-1,3-diol · Flamenol,≥95% · 5-Methoxyxylenol · 5-Methoxyresorcin · 3-Methoxyresorcinol
Identifikatoren & physikalische Daten
| CAS No. | 2174-64-3 |
|---|---|
| Summenformel | C7H8O3 |
| Durchschnittliche Molmasse | 140,14 g/mol |
| Monoisotopische Masse | 140,04734412 g/mol |
| SMILES | COc1cc(O)cc(O)c1 |
| InChIKey | HDVRLUFGYQYLFJ-UHFFFAOYSA-N |
| PubChem CID | 71648 |
| ChEMBL | CHEMBL1738712 |
| ChEBI | CHEBI:136806 |
| EC No. | 218-532-9 |
| DTXSID | DTXSID4046525 |
| Lokaler Name | Flamenol |
Chemische & physikalische Eigenschaften
| XLogP | 1,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 49,7 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 95 |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| Collision Cross Section | 124.44 Ų [M+H-H2O]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards] |
| Schmelzpunkt | 78-80 °C(lit.) |
| Siedepunkt | 188-189 °C12 mm Hg(lit.) |
| Dichte | 1.270 |
| Brechungsindex | 1.4638 (estimate) |
| Flammpunkt | 123℃ |
| Lagerbedingungen | Refrigerator |
| Löslichkeit | Chloroform (Slightly), Methanol (Slightly)Soluble in water. |
| pKa (Säurekonstante) | 9.07±0.10(Predicted) |
| Aggregatzustand | Solid |
| Farbe | Yellow |
| BRN | 1423578 |
| InChI | InChI=1S/C7H8O3/c1-10-7-3-5(8)2-6(9)4-7/h2-4,8-9H,1H3 |
| InChIKey | HDVRLUFGYQYLFJ-UHFFFAOYSA-N |
| SMILES | C1(O)=CC(OC)=CC(O)=C1 |
| LogP (Verteilungskoeffizient) | 0.910 (est) |
| CAS Datenbank | 2174-64-3(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (97.5%): 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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (97.5%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 2909500090 |
| R-Sätze (R) | 22-36/37/38 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 26 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
5-Methoxyresorcinol was used in synthesis of isorobustin, substituted linear and angular benzofurocoumarins.