HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-Hydroxy-2-methylacetophenon
4-HYDROXY-2-METHYLACETOPHENONE · 1-(4-Hydroxy-2-methylphenyl)ethanone · 2-Methyl-4-hydroxybenzaldehyde · 4-ACETYL-3-METHYLPHENOL · 2-METHYL-4-HYDROXYACETOPHENONE · 4'-Hdroxy-2'-methylacetophenone · 4'-Hydroxy-2'-methylacetophenone · 4-hydroxy-2-methylbenzenethylone
Identifikatoren & physikalische Daten
| CAS No. | 875-59-2 |
|---|---|
| Summenformel | C9H10O2 |
| Durchschnittliche Molmasse | 150,17 g/mol |
| Monoisotopische Masse | 150,06807956 g/mol |
| SMILES | CC(=O)c1ccc(O)cc1C |
| InChIKey | IAMNVCJECQWBLZ-UHFFFAOYSA-N |
| PubChem CID | 70133 |
| ChEMBL | CHEMBL47807 |
| ChEBI | CHEBI:87314 |
| EC No. | 212-874-2 |
| DTXSID | DTXSID60236363 |
| Lokaler Name | 4-Hydroxy-2-methylacetophenon |
Chemische & physikalische Eigenschaften
| XLogP | 1,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 154 |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Schmelzpunkt | 129-131 °C(lit.) |
| Siedepunkt | 313 °C(lit.) |
| Dichte | 1.059 g/mL at 25 °C(lit.) |
| Brechungsindex | 1.5369 (estimate) |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | soluble in Methanol |
| pKa (Säurekonstante) | 8.28±0.18(Predicted) |
| Aggregatzustand | Powder or Crystals |
| Farbe | Off-white to beige to tan |
| Wichte | 1.059 |
| InChI | 1S/C9H10O2/c1-6-5-8(11)3-4-9(6)7(2)10/h3-5,11H,1-2H3 |
| InChIKey | IAMNVCJECQWBLZ-UHFFFAOYSA-N |
| SMILES | CC(=O)c1ccc(O)cc1C |
| LogP (Verteilungskoeffizient) | 1.884 (est) |
| CAS Datenbank | 875-59-2(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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29145090 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-37/39-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
4''-Hydroxy-2''-methylacetophenone has been used in the preparation of morpholine ketone analogs as potent histamine H3 receptor inverse agonists with wake activity.
Herstellung & Synthese
synthetische
Preparation by dealkylation of 4-hydroxy-2-methyl-5-iso-propylacetophenone with aluminium chloride in chlorobenzene at 50° (80%).