HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4'-Hydroxy-3',5'-dimethylacetophenone
3,5-Dimethyl-4-hydroxyacetophenone · 3',5'-Dimethyl-4'-hydroxyacetophenone · 4'-hydroxy-3',5'-dimethylacetophenone · 1-(4-hydroxy-3,5-dimethylphenyl)ethanone · 1-(3,5-Dimethyl-4-hydroxyphenyl)ethan-1-one · Ethanone, 1-(4-hydroxy-3,5-dimethylphenyl)- · JR-8713, 4'-Hydroxy-3',5'-dimethylacetophenone, 97% · 4′-Hydroxy-3′,5′-dimethylacetophenone, CAS 5325-04-2
Identifikatoren & physikalische Daten
| CAS No. | 5325-04-2 |
|---|---|
| Summenformel | C10H12O2 |
| Durchschnittliche Molmasse | 164,2 g/mol |
| Monoisotopische Masse | 164,08372962 g/mol |
| SMILES | CC(=O)c1cc(C)c(O)c(C)c1 |
| InChIKey | MUWPKXVVEOGKNO-UHFFFAOYSA-N |
| PubChem CID | 36581 |
| EC No. | 628-048-3 |
| DTXSID | DTXSID10275388 |
Chemische & physikalische Eigenschaften
| XLogP | 1 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 165 |
| Schmelzpunkt | 151-155 °C (lit.) |
| Siedepunkt | 314.9±37.0 °C(Predicted) |
| Dichte | 1.080±0.06 g/cm3(Predicted) |
| pKa (Säurekonstante) | 8.88±0.23(Predicted) |
| Aggregatzustand | powder |
| Farbe | BEIGE |
| InChI | 1S/C10H12O2/c1-6-4-9(8(3)11)5-7(2)10(6)12/h4-5,12H,1-3H3 |
| InChIKey | MUWPKXVVEOGKNO-UHFFFAOYSA-N |
| SMILES | CC(=O)c1cc(C)c(O)c(C)c1 |
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 39 reports by companies from 2 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 | 2914500090 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Herstellung & Synthese
synthetische
Preparation by Fries rearrangement of 2,6-dimethylphenyl acetate, with aluminium chloride, without solvent at 120–140°,in nitrobenzene at r.t. (75%) or in nitromethane, first at 0°, then at 50° for 48 h under argon atmosphere (61%) with aluminium bromide without solvent at 130° (71%).