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Dibenz[b,e]oxepin-11(6H)-on
DIBENZO[B,E]OXEPIN-11(6H)-ONE · Doxepin-1 · DOXEPINONE · 68～72℃ · e]oxepin-11(6H)-one · Doxepin EP Impurity A · Dibenz[b,e]oxepin-11-one · 6H - Dibenzo oxepin 11 one
![Molekülstruktur von Dibenz[b,e]oxepin-11(6H)-on](/img/chemical/78259.png)
Identifikatoren & physikalische Daten
| CAS No. | 4504-87-4 |
|---|---|
| Summenformel | C14H10O2 |
| Durchschnittliche Molmasse | 210,23 g/mol |
| Monoisotopische Masse | 210,06807956 g/mol |
| SMILES | O=C1c2ccccc2COc2ccccc21 |
| InChIKey | YUSHFLBKQQILNV-UHFFFAOYSA-N |
| PubChem CID | 78259 |
| EC No. | 224-820-5 |
| DTXSID | DTXSID70196368 |
| Lokaler Name | Dibenz[b,e]oxepin-11(6H)-on |
Chemische & physikalische Eigenschaften
| XLogP | 2,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 16 |
| Formalladung | 0 |
| Komplexität | 274 |
| Schmelzpunkt | 68-70C |
| Siedepunkt | 386.8±32.0 °C(Predicted) |
| Dichte | 1.226±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Chloroform (Slightly), Ethyl Acetate (Slightly) , Methanol (Slightly) |
| Aggregatzustand | Solid |
| Farbe | Off-White to Light Yellow |
| Hauptanwendungen | pharmaceutical (small molecule) |
| InChI | InChI=1S/C14H10O2/c15-14-11-6-2-1-5-10(11)9-16-13-8-4-3-7-12(13)14/h1-8H,9H2 |
| InChIKey | YUSHFLBKQQILNV-UHFFFAOYSA-N |
| SMILES | O1CC2=CC=CC=C2C(=O)C2=CC=CC=C12 |
| CAS Datenbank | 4504-87-4(CAS DataBase Reference) |
| NIST chemische Informationen | Dibenz[b,e]oxepin-11(6H)-one(4504-87-4) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 40% (2 of 5) of reports.DangerH301 (20%): Toxic if swallowed [Danger Acute toxicity, oral]P264, P270, P301+P316, P301+P317, P321, P330, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 5 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 07-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23111 |
| Hazard Classes and Categories | Acute Tox. 3 (20%) |
| Wassergefährdungsklasse (WGK) | WGK 3 |
| Zollcode | 2932996560 |
| Lagerklasse | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
| Gefahrenklasse | Acute Tox. 3 Oral |
Anwendungen & Verwendung
Verwenden
Doxepin intermediate. A photodecomposition product of Doxepin.