HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
1-(5-Fluor-2-hydroxyphenyl)ethan-1-on
1-(5-FLUORO-2-HYDROXYPHENYL)ETHAN-1-ONE · 5-FLUORO-2-HYDROXYACETOPHENONE · 2-Acety-4-fluorophenol · 1-(5-FLUORO-2-HYDROXY-P · 2-Acetyl-4-fluorophenol · 2-hydroxy-5-fluorophenone · 2-HYDROXY-5-FLUOROACETOPHENONE · 5'-Fluoro-2'-hydroxyacetopheno
Identifikatoren & physikalische Daten
| CAS No. | 394-32-1 |
|---|---|
| Summenformel | C8H7FO2 |
| Durchschnittliche Molmasse | 154,14 g/mol |
| Monoisotopische Masse | 154,04300768 g/mol |
| SMILES | CC(=O)c1cc(F)ccc1O |
| InChIKey | KOFFXZYMDLWRHX-UHFFFAOYSA-N |
| PubChem CID | 95992 |
| ChEMBL | CHEMBL5278222 |
| ChEBI | CHEBI:194799 |
| EC No. | 206-893-5 |
| DTXSID | DTXSID30192588 |
| Lokaler Name | 1-(5-Fluor-2-hydroxyphenyl)ethan-1-on |
Chemische & physikalische Eigenschaften
| XLogP | 1,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 158 |
| Schmelzpunkt | 56-58 °C(lit.) |
| Siedepunkt | 65-66 °C8 mm Hg(lit.) |
| Dichte | 1.1850 (estimate) |
| Flammpunkt | 65-66°C/8mm |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 10.17±0.18(Predicted) |
| Farbe | White to Gray to Brown |
| Löslichkeit | Soluble 0.68 G/L |
| BRN | 2359087 |
| InChI | 1S/C8H7FO2/c1-5(10)7-4-6(9)2-3-8(7)11/h2-4,11H,1H3 |
| InChIKey | KOFFXZYMDLWRHX-UHFFFAOYSA-N |
| SMILES | CC(=O)c1cc(F)ccc1O |
| CAS Datenbank | 394-32-1(CAS DataBase Reference) |
| NIST chemische Informationen | 5-Fluoro-2-hydroxyacetophenone(394-32-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (88%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 50 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (88%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29147000 |
| RTECS-Nr. | AM8502300 |
| R-Sätze (R) | 36/37/38-22 |
| Gefahrensymbole | Xi,Xn |
| Sicherheitshinweise (S) | 26-37/39-36/37/39 |
| Gefahrenklasse | IRRITANTAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
5′-Fluoro-2′-hydroxyacetophenone has been used in the preparation of:1-(5-fluoro-2-hydroxyphenyl)-3-hydroxy-5-phenyl-2,4-pentadien-1-one3-hydroxy and 3-methoxyflavones3-hydroxy and 3-methoxy 2-styrylchromones
Herstellung & Synthese
synthetische
Preparation by Fries rearrangement of 4-fluorophenyl acetate with aluminium chloride without solvent between 115° and 150° (88–89%).