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3-Hydroxy-4-methoxybenzylalkohol
5-(Hydroxymethyl)-2-methoxyphenol · RARECHEM AL BD 0068 · ISOVANILLYL ALCOHOL · 3-Hydroxy-4-methoxyb · IsovanillylAlcohol>2-methoxy-5-methylol-phenol · 2-methyl-1-phenylprop-2-en-1-ol · 3-HYDROXY-4-METHOXYBENZYL ALCOHOL · 2-Methoxy-5-(hydroxymethyl)phenol
Identifikatoren & physikalische Daten
| CAS No. | 4383-06-6 |
|---|---|
| Summenformel | C8H10O3 |
| Durchschnittliche Molmasse | 154,16 g/mol |
| Monoisotopische Masse | 154,06299418 g/mol |
| SMILES | COc1ccc(CO)cc1O |
| InChIKey | WHKRHBLAJFYZKF-UHFFFAOYSA-N |
| PubChem CID | 78089 |
| ChEMBL | CHEMBL1738713 |
| EC No. | 224-489-7 |
| DTXSID | DTXSID40195949 |
| Lokaler Name | 3-Hydroxy-4-methoxybenzylalkohol |
Chemische & physikalische Eigenschaften
| XLogP | 0,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 49,7 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 116 |
| Kovats Retention Index | 1477.9 |
| Schmelzpunkt | 135-137 °C (lit.) |
| Siedepunkt | 315.8±27.0 °C(Predicted) |
| Dichte | 1.226±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | soluble in Methanol |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 9.75±0.10(Predicted) |
| Farbe | White to Almost white |
| BRN | 1867860 |
| InChI | 1S/C8H10O3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-4,9-10H,5H2,1H3 |
| InChIKey | WHKRHBLAJFYZKF-UHFFFAOYSA-N |
| SMILES | COc1ccc(CO)cc1O |
| CAS Datenbank | 4383-06-6(CAS DataBase Reference) |
| NIST chemische Informationen | 3-Hydroxy-4-methoxybenzyl alcohol(4383-06-6) |
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 (85.7%): 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 7 reports by companies from 3 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. |
|---|---|
| Regulatorische Informationen | Benzenemethanol, 3-hydroxy-4-methoxy-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (100%)Eye Irrit. 2A (100%)STOT SE 3 (85.7%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29094990 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 22-24/25-36-26 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
3-Hydroxy-4-methoxybenzyl alcohol was used in preparation of 2-hydroxymethyl-5-methoxy-2,5-cyclohexadiene-1,4-dione by oxidation with Fremy′s salt.