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1-(3,5-Dichlor-4-hydroxyphenyl)ethan-1-on
Einecs 241-113-7 · 4-Acetyl-2,6-dichlorophenol · 3,5-DICHLORO-4-HYDROXYACETOPHENONE · 3',5'-Dichloro-4'-hydroacetophenone · 3,5-Dichloro-4-hydroxyphenylethanone · 3',5'-Dichloro-4'-hydroxyacetophenone · 3',5'- Dichloro -4'- hydroacetophenone · 1-(3,5-Dichloro-4-hydroxyphenyl)ethanone
Identifikatoren & physikalische Daten
| CAS No. | 17044-70-1 |
|---|---|
| Summenformel | C8H6Cl2O2 |
| Durchschnittliche Molmasse | 205,03 g/mol |
| Monoisotopische Masse | 203,97448479 g/mol |
| SMILES | CC(=O)c1cc(Cl)c(O)c(Cl)c1 |
| InChIKey | FXSIZYWHUQEXPC-UHFFFAOYSA-N |
| PubChem CID | 86920 |
| EC No. | 241-113-7 |
| DTXSID | DTXSID20168858 |
| Lokaler Name | 1-(3,5-Dichlor-4-hydroxyphenyl)ethan-1-on |
Chemische & physikalische Eigenschaften
| XLogP | 2,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 172 |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Schmelzpunkt | 162.0 to 166.0 °C |
| Siedepunkt | 335.5±42.0 °C(Predicted) |
| Dichte | 1.430±0.06 g/cm3(Predicted) |
| Lagerbedingungen | 2-8°C, stored under nitrogen |
| Löslichkeit | soluble in Methanol |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 5.24±0.23(Predicted) |
| Farbe | White to Light yellow to Light red |
| InChI | 1S/C8H6Cl2O2/c1-4(11)5-2-6(9)8(12)7(10)3-5/h2-3,12H,1H3 |
| InChIKey | FXSIZYWHUQEXPC-UHFFFAOYSA-N |
| SMILES | CC(=O)c1cc(Cl)c(O)c(Cl)c1 |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)Aggregated GHS information provided per 2 reports by companies from 1 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) | WGK 3 |
| Zollcode | 2914.79.4000 |
| R-Sätze (R) | 36-38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2 |
Herstellung & Synthese
synthetische
Preparation by Fries rearrangement of 2,6-dichlorophenyl acetate with aluminium chloride without solvent at 140–150°.