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Dibenzo[b,f]cycloheptan-1-on
10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-one · dienone · 5-DIBENZOSUBERONE · Dibenzocycloheptanone · DDCO · NSC 49727 · dibenzsuberone · Dibezosuberone
![Molekülstruktur von Dibenzo[b,f]cycloheptan-1-on](/img/chemical/14589.png)
Identifikatoren & physikalische Daten
| CAS No. | 1210-35-1 |
|---|---|
| Summenformel | C15H12O |
| Durchschnittliche Molmasse | 208,25 g/mol |
| Monoisotopische Masse | 208,088815 g/mol |
| SMILES | O=C1c2ccccc2CCc2ccccc21 |
| InChIKey | BMVWCPGVLSILMU-UHFFFAOYSA-N |
| PubChem CID | 14589 |
| ChEMBL | CHEMBL1905787 |
| EC No. | 214-912-3 |
| DTXSID | DTXSID4049400 |
| Lokaler Name | Dibenzo[b,f]cycloheptan-1-on |
Chemische & physikalische Eigenschaften
| XLogP | 4 |
|---|---|
| Polarare Oberfläche (TPSA) | 17,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 16 |
| Formalladung | 0 |
| Komplexität | 245 |
| Schmelzpunkt | 32-34 °C(lit.) |
| Siedepunkt | 148 °C0.3 mm Hg(lit.) |
| Dichte | 1.156 g/mL at 25 °C(lit.) |
| Brechungsindex | n20/D 1.6332(lit.) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Store below +30°C. |
| Löslichkeit | 0.03g/linsoluble |
| Aggregatzustand | Liquid or Low Melting Solid |
| Farbe | Clear yellow |
| BRN | 1454355 |
| Hauptanwendungen | pharmaceuticalpharmaceutical small molecule |
| InChI | 1S/C15H12O/c16-15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)15/h1-8H,9-10H2 |
| InChIKey | BMVWCPGVLSILMU-UHFFFAOYSA-N |
| SMILES | O=C1c2ccccc2CCc3ccccc13 |
| LogP (Verteilungskoeffizient) | 3.855 (est) |
| CAS Datenbank | 1210-35-1(CAS DataBase Reference) |
| NIST chemische Informationen | 5H-Dibenzo[a,d]cyclohepten-5-one, 10,11-dihydro-(1210-35-1) |
| EPA chemische Informationen | 5H-Dibenzo[a,d]cyclohepten-5-one, 10,11-dihydro- (1210-35-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 85.1% (63 of 74) of all reports.WarningH319 (13.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)Aggregated GHS information provided per 74 reports by companies from 6 notifications to the ECHA C&L Inventory.Reported as not meeting GHS hazard criteria per 63 of 74 reports by companies.There are 4 notifications provided by 11 of 74 reports by companies with hazard statement code(s).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. |
|---|---|
| Regulatorische Informationen | Chemical: 5H-Dibenzo[a,d]cyclohepten-5-one, 10,11-dihydro-Status: Active Update: 07-12-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/189675H-Dibenzoa,dcyclohepten-5-one, 10,11-dihydro-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Eye Irrit. 2 (13.5%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29143900 |
| RTECS-Nr. | HP1149700 |
| R-Sätze (R) | 36/37/38 |
| Toxizität | LD50 orally in Rabbit: 2511 mg/kg LD50 dermal Rat > 2000 mg/kg |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 24/25-36-26 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Dibenzosuberone is a potential antidepressant compound. It is used in the synthesis of amitriptyline.