HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-Hydroxybenzophenon
POB · P-HYDROXYBENZOPHENONE · (4-hydroxyphenyl)phenyl-methanon · 4-Hydroxydiphenylketone · 4',2,4-trimethoxy benzophenone · NSC 1887 · ENCL-001 · benzoylphenol
Identifikatoren & physikalische Daten
| CAS No. | 1137-42-4 |
|---|---|
| Summenformel | C13H10O2 |
| Durchschnittliche Molmasse | 198,22 g/mol |
| Monoisotopische Masse | 198,06807956 g/mol |
| SMILES | O=C(c1ccccc1)c1ccc(O)cc1 |
| InChIKey | NPFYZDNDJHZQKY-UHFFFAOYSA-N |
| PubChem CID | 14347 |
| ChEMBL | CHEMBL194487 |
| ChEBI | CHEBI:34421 |
| EC No. | 214-507-1 |
| DTXSID | DTXSID5036684 |
| Lokaler Name | 4-Hydroxybenzophenon |
Chemische & physikalische Eigenschaften
| XLogP | 3,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 15 |
| Formalladung | 0 |
| Komplexität | 211 |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Schmelzpunkt | 132-135 °C(lit.) |
| Siedepunkt | 260-262°C 42mm |
| Dichte | 1.1184 (rough estimate) |
| Dampfdruck | 0Pa at 20℃ |
| Brechungsindex | 1.5954 (estimate) |
| Flammpunkt | 260-262°C/24mm |
| Lagerbedingungen | Store below +30°C. |
| Löslichkeit | Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)Insoluble in water. |
| Aggregatzustand | Powder |
| pKa (Säurekonstante) | 8.14±0.13(Predicted) |
| Farbe | White to beige to brown |
| BRN | 777776 |
| InChI | 1S/C13H10O2/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,14H |
| InChIKey | NPFYZDNDJHZQKY-UHFFFAOYSA-N |
| SMILES | Oc1ccc(cc1)C(=O)c2ccccc2 |
| LogP (Verteilungskoeffizient) | 1.6 at 35℃ |
| CAS Datenbank | 1137-42-4(CAS DataBase Reference) |
| NIST chemische Informationen | Methanone, (4-hydroxyphenyl)phenyl-(1137-42-4) |
| EPA chemische Informationen | Methanone, (4-hydroxyphenyl)phenyl- (1137-42-4) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 4.7% (9 of 191) of reports.WarningH315 (29.8%): Causes skin irritation [Warning Skin corrosion/irritation]P260, P261, P264, P264+P265, P271, P273, 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 191 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Methanone, (4-hydroxyphenyl)phenyl-Status: Active Update: 09-05-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/28385Methanone, (4-hydroxyphenyl)phenyl-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (29.8%) |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29145000 |
| RTECS-Nr. | PC4959775 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36/37-24/25-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Aquatic Chronic 3STOT RE 2 |
Anwendungen & Verwendung
Verwenden
4-Hydroxybenzophenone is used in the field of organic synthesis. It is used as pharmaceutical intermediate of clomifene citrate.
Herstellung & Synthese
synthetische
Preparation by condensation of benzotrichloride, with phenol in the presence of aluminium chloride in carbon disulfide at 0° (90%) or in the presence of zinc oxide in a water bath; with p-bromophenol in 30% sodium hydroxide solution at 80–85° (81%). There is substitution of the bromine atom by the benzoyl group.