HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Benzyl-4-hydroxyphenylketon
4-HYDROXYDEOXYBENZOIN · 4'-HYDROXYDEOXYBENZOIN · 4-Hydroxydesoxybenzoin · p-(Phenylacetyl)phenol · 4-HYDROXYDEOXYBENZOIN 97% · Benzyl p-hydroxyphenyl ketone · 4-HYDROXYPHENYL BENZYL KETONE · Benzyl 4-hydroxyphenyl ketone
Identifikatoren & physikalische Daten
| CAS No. | 2491-32-9 |
|---|---|
| Summenformel | C14H12O2 |
| Durchschnittliche Molmasse | 212,24 g/mol |
| Monoisotopische Masse | 212,08372962 g/mol |
| SMILES | O=C(Cc1ccccc1)c1ccc(O)cc1 |
| InChIKey | JBQTZLNCDIFCCO-UHFFFAOYSA-N |
| PubChem CID | 75607 |
| ChEMBL | CHEMBL1904584 |
| ChEBI | CHEBI:192647 |
| EC No. | 219-654-5 |
| DTXSID | DTXSID30179617 |
| Lokaler Name | Benzyl-4-hydroxyphenylketon |
Chemische & physikalische Eigenschaften
| XLogP | 2,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 16 |
| Formalladung | 0 |
| Komplexität | 223 |
| Schmelzpunkt | 148-151 °C (lit.) |
| Siedepunkt | 403.3±20.0 °C(Predicted) |
| Dichte | 1.178±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | soluble in Methanol |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 8.12±0.15(Predicted) |
| Farbe | White to Orange to Green |
| InChI | 1S/C14H12O2/c15-13-8-6-12(7-9-13)14(16)10-11-4-2-1-3-5-11/h1-9,15H,10H2 |
| InChIKey | JBQTZLNCDIFCCO-UHFFFAOYSA-N |
| SMILES | Oc1ccc(cc1)C(=O)Cc2ccccc2 |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (97.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract 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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (97.5%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29145000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-37/39 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Herstellung & Synthese
synthetische
– Obtained by reaction of phenylacetic acid with phenol, in the presence of zinc chloride (Nencki reaction), in the presence of zinc chloride and phosphorous oxychloride for 24 h at r.t. (75%) ; in the presence of polyphosphoric acid in a boiling water bath for 15 min (28%) or at 100° (19%) ; in the presence of boron trifluoride at 80° for 2 h (87%) ; in the presence of boron trifluoride etherate under argon on a water bath for 1.5 h (75%).