HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-Hydroxy-3-methylacetophenon
4-HYDROXY-3-METHYLACETOPHENONE · 1-(4-HYDROXY-3-METHYLPHENYL)ETHAN-1-ONE · 4'-Hydroxy-3'-methyl · 4-ACETYL-2-METHYLPHENOL · TrichIoroacetyI chIorine · 4'-Hydroxy-3'-methylacetophenone · 3'-Methyl-4'-Hydroxy Acetophenone · 4'-Hydroxy-3'-methylacetophenone>4’-Hydroxy-3’-Methyl acetophenone99%
Identifikatoren & physikalische Daten
| CAS No. | 876-02-8 |
|---|---|
| Summenformel | C9H10O2 |
| Durchschnittliche Molmasse | 150,17 g/mol |
| Monoisotopische Masse | 150,06807956 g/mol |
| SMILES | CC(=O)c1ccc(O)c(C)c1 |
| InChIKey | LXBHHIZIQVZGFN-UHFFFAOYSA-N |
| PubChem CID | 70135 |
| ChEMBL | CHEMBL375739 |
| ChEBI | CHEBI:166495 |
| EC No. | 212-880-5 |
| DTXSID | DTXSID60236500 |
| Lokaler Name | 4-Hydroxy-3-methylacetophenon |
Chemische & physikalische Eigenschaften
| XLogP | 1 |
|---|---|
| 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 | 107-109 °C(lit.) |
| Siedepunkt | 175°C 1mm |
| Dichte | 1.0858 (rough estimate) |
| Brechungsindex | 1.5180 (estimate) |
| Flammpunkt | 175°C/1mm |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | Chloroform (Slightly), Methanol (Slightly) |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 8.52±0.18(Predicted) |
| Farbe | Off-White to Pale Beige |
| BRN | 2041839 |
| Stabilität | Hygroscopic |
| InChI | 1S/C9H10O2/c1-6-5-8(7(2)10)3-4-9(6)11/h3-5,11H,1-2H3 |
| InChIKey | LXBHHIZIQVZGFN-UHFFFAOYSA-N |
| SMILES | CC(=O)c1ccc(O)c(C)c1 |
| LogP (Verteilungskoeffizient) | 1.395 (est) |
| CAS Datenbank | 876-02-8(CAS DataBase Reference) |
| NIST chemische Informationen | 4-Hydroxy-3-methylacetophenone(876-02-8) |
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 7 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 | 29143990 |
| R-Sätze (R) | 36/37/38-22 |
| Gefahrensymbole | Xi,Xn |
| Sicherheitshinweise (S) | 36/37/39-26-22-37/39 |
| Gefahrenklasse | IRRITANT |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
4''-Hydroxy-3''-methylacetophenone is used in the synthesis of 3-De(hydroxymethyl)-3-methyl Salmeterol (D230650), which is an impurity of β2-Adrenergic agonist Salmeterol (S090100).
Herstellung & Synthese
synthetische
Preparation by dealkylation of 4-hydroxy-5-methyl-2-iso-propylacetophenone with aluminium chloride in chloro-benzene at 50° (53%).