Paroxypropion
PHP · ACETANISOLE · 4-ACETYLANISOLE · FEMA 2005 · 1-(4-METHOXYPHENYL)ETHANONE · 1-(4-hydroxyphenyl)propan-1-one · PAROXYPROPIONE · 4-Propionylphenol
Identifikatoren & physikalische Daten
| CAS No. | 70-70-2 |
|---|---|
| Summenformel | C9H10O2 |
| Durchschnittliche Molmasse | 150,17 g/mol |
| Monoisotopische Masse | 150,06807956 g/mol |
| SMILES | CCC(=O)c1ccc(O)cc1 |
| InChIKey | RARSHUDCJQSEFJ-UHFFFAOYSA-N |
| PubChem CID | 6271 |
| ChEMBL | CHEMBL312311 |
| ChEBI | CHEBI:32352 |
| EC No. | 200-743-2 |
| DTXSID | DTXSID8023426 |
| Lokaler Name | Paroxypropion |
Chemische & physikalische Eigenschaften
| XLogP | 2 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 134 |
| Schmelzpunkt | 36-38 °C(lit.) |
| Siedepunkt | 152-154 °C26 mm Hg(lit.) |
| Dichte | 1.09 g/cm3 (20℃) |
| Brechungsindex | 1.5360 (estimate) |
| FEMA | 2005 | ACETANISOLE |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Store below +30°C. |
| Löslichkeit | methanol: 0.1 g/mL, clear0.34 g/l (15 ºC) |
| pKa (Säurekonstante) | 8.87±0.26(Predicted) |
| Aggregatzustand | Solid |
| Farbe | White |
| Merck | 14,7044 |
| BRN | 907511 |
| InChI | 1S/C9H10O2/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3 |
| InChIKey | RARSHUDCJQSEFJ-UHFFFAOYSA-N |
| SMILES | CCC(=O)c1ccc(O)cc1 |
| LogP (Verteilungskoeffizient) | 2.030 |
| CAS Datenbank | 70-70-2(CAS DataBase Reference) |
| NIST chemische Informationen | 1-Propanone, 1-(4-hydroxyphenyl)-(70-70-2) |
| EPA chemische Informationen | 1-Propanone, 1-(4-hydroxyphenyl)- (70-70-2) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 2.1% (1 of 48) of reports.WarningH315 (95.8%): 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 48 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | 1-Propanone, 1-(4-hydroxyphenyl)-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (95.8%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29145000 |
| RTECS-Nr. | UH1925000 |
| R-Sätze (R) | 36/37/38 |
| Toxizität | LD50 orally in Rabbit: 11800 mg/kg |
| Gefahrensymbole | Xn,Xi |
| Sicherheitshinweise (S) | 37-24/25-36-26 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Intermediates of Liquid Crystals
Herstellung & Synthese
synthetische
Preparation by Fries rearrangement of phenyl propionatewith aluminium chloride in refluxing carbon disulfide then at 130–150° for 2–3 h after solvent elimination (45–50%)with aluminium chloride in nitrobenzene at 50° for 18 h (72%) or at 20° for 48 h (60%) with aluminium chloride in nitromethane at 20° for 7–8 days (80%) with aluminium chloride in chlorobenzene using microwave irradiation for 3 min at 106° (62%) with aluminium chloride in ethylene dichloride at 95° for 5 h or in heptane at 80–90° for 7 h (36%), in benzene or in tetrachloroethane at 80°; with aluminium chloride in the presence of propionyl chloride at 50–60° for 6 h (49%)with aluminium chloride without solvent at 50° for 10 h with titanium tetrachloride in nitromethane at 20° for 7 days (56%) or without solvent at 50° for 10 h (39%) with polyphosphoric acid at 100° (61%) with boron trifluoride at 50° for 3 h (46%) with stannic chloride at 50° for 3 h (10%).