HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-Hydroxybenzophenon
M-BENZOYL PHENOL · 3-Hydroxybenzophenone · M-HYDROXYBENZOPHENONE · 3-Hydroxybenzophenone,99% · (3-Hydroxyphenyl)(phenyl)methanone · Methanone, (3-hydroxyphenyl)phenyl-
Identifikatoren & physikalische Daten
| CAS No. | 13020-57-0 |
|---|---|
| Summenformel | C13H10O2 |
| Durchschnittliche Molmasse | 198,22 g/mol |
| Monoisotopische Masse | 198,06807956 g/mol |
| SMILES | O=C(c1ccccc1)c1cccc(O)c1 |
| InChIKey | SHULEACXTONYPS-UHFFFAOYSA-N |
| PubChem CID | 83050 |
| ChEMBL | CHEMBL107103 |
| EC No. | 235-879-1 |
| DTXSID | DTXSID4047880 |
| Lokaler Name | 3-Hydroxybenzophenon |
Chemische & physikalische Eigenschaften
| XLogP | 3 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 15 |
| Formalladung | 0 |
| Komplexität | 219 |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Schmelzpunkt | 113-115 °C (lit.) |
| Siedepunkt | 295.53°C (rough estimate) |
| Dichte | 1.1184 (rough estimate) |
| Brechungsindex | 1.5954 (estimate) |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | Soluble in Chloroform, DCM. Ethyl Acetate. |
| pKa (Säurekonstante) | 9.18±0.10(Predicted) |
| Aggregatzustand | Solid |
| Farbe | White |
| InChI | 1S/C13H10O2/c14-12-8-4-7-11(9-12)13(15)10-5-2-1-3-6-10/h1-9,14H |
| InChIKey | SHULEACXTONYPS-UHFFFAOYSA-N |
| SMILES | Oc1cccc(c1)C(=O)c2ccccc2 |
| CAS Datenbank | 13020-57-0(CAS DataBase Reference) |
| NIST chemische Informationen | M-hydroxybenzophenone(13020-57-0) |
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 44 reports by companies from 4 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 | 29145090 |
| RTECS-Nr. | PC4959730 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-37/39-36 |
| Gefahrenklasse | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
3-Hydroxybenzophenone is a benzophenone metabolite with potential estrogenic and anti-androgenic activity. is a more attractive hydrogen bonding co-material for MCPBA, as the 3-hydroxyl group is unable to form an intramolecular hydrogen bond. It is commonly used as a radical and cationic photo initiators.
Herstellung & Synthese
synthetische
Preparation by aromatization of 5-benzoyl-2- cyclohexenone, in the presence of 10% Pd/C in refluxing xylene for 6 h (60%) in the presence of lithium bromide and cupric bromide in refluxing acetonitrile for 1 h (75%).