Grundinformationen
- Standard-SMILES
O=c1c2ccccc2ccc2ccccc12- InChIKey
SNVTZAIYUGUKNI-UHFFFAOYSA-N- Summenformel
- C15H10O
- Durchschnittliche Molmasse
- 206,24 g/mol
- Monoisotopische Masse
- 206,07316494
Namen und Bezeichner
- Bevorzugter Name
- 5H-Dibenzo[a,d]cyclohepten-5-one
- IUPAC
- tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one
- Lokaler Name
- Dibenzo[b,f]cyclohepten-1-on
- Englischer Name
- 5-Dibenzosuberenone
- Summenformel
- C15H10O
- Molmasse
- 206.24
Namen und Synonyme
Dibenzosuberenone2222-33-55-Dibenzosuberenone5H-Dibenzo[a,d]cyclohepten-5-oneDibenzo[a,d]cyclohepten-5-one2,3:6,7-Dibenzotropone2,3:6,7-Dibenzosuberen-4-on-15H-Dibenzo(a,d)cyclohepten-5-oneDibenzo(a,d)cyclohepten-5-oneNSC 86151EINECS 218-737-35H-Dibenzo(a,d)cycloheptenone
Weitere Namen anzeigen
DibenzosberenoneDIBENZOSUBERENONE-5Dibenzosuberenone>Dibenzosuberenone,97%2,3,6,7-Dibenzotropone
Dibenzo[b,f]cyclohepten-1-oneXQJHQ6T1YB5H-Dibenzo[a,d]cycloheptenoneBRN 0743171Dibenzo(b,f)cyclohepten-1-oneEC 218-737-3NSC-86151DIBENZOCYCLOHEPTENONE [USP IMPURITY]
Datenbank-Bezeichner
- CAS
2222-33-5- PubChem CID
- 16679
- DTXSID
DTXSID4062274- ChEMBL
CHEMBL1535826- UNII
- XQJHQ6T1YB
- EC Number
- 218-737-3
- Nikkaji
- J3.734.245I、J42.185E
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 4,2
- Polarare Oberfläche (TPSA)
- 17,1 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 16
- Formalladung
- 0
- Komplexität
- 277
Physikochemische Eigenschaften
- Schmelzpunkt
- 87 · 87-88 °C (lit.)
- Siedepunkt
- 210 °C · 210 °C / 3mmHg
- Dichte
- 1.0701 · 1.0701 (rough estimate)
- Dampfdruck
- 0.006 Pa · 0.006Pa at 25℃
- Brechungsindex
- 1.6324 · 1.6324 (estimate)
- Flammpunkt
- 110 ℃ · >110℃
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- Chloroform (Slightly), Ethyl Acetate (Slightly)
- Aggregatzustand
- Crystalline Powder
- Wichte
- 1.156 · 1.156
- Farbe
- White to pale yellow or beige
- Wasserlöslichkeit
- Soluble in chloroform, ethyl acetate. Insoluble in water.
- BRN
- 743171 · 743171
- InChI
- 1S/C15H10O/c16-15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)15/h1-10H
- InChIKey
- SNVTZAIYUGUKNI-UHFFFAOYSA-N
- SMILES
- O=C1c2ccccc2C=Cc3ccccc13
- LogP
- 3.508 at · 3.508 at 25℃
- CAS Datenbank
- 2222 · 2222-33-5(CAS DataBase Reference)
- NIST chemische Informationen
- 5 H-Dibenzo[a,d]cyclohepten-5-one · 5H-Dibenzo[a,d]cyclohepten-5-one(2222-33-5)
- EPA chemische Informationen
- 5 H-Dibenzo[a,d]cyclohepten-5-one · 5H-Dibenzo[a,d]cyclohepten-5-one (2222-33-5)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 53.1% (26 of 49) of all reports.
Warning
H400 (18.4%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]；H411 (40.8%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 49 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 26 of 49 reports by companies.；There are 5 notifications provided by 23 of 49 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.
Gefahrenhinweise
Regulatory Information
Status: Active Update: 06-10-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/19091；Status: Active Update: 07-12-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/18969
5H-Dibenzoa,dcyclohepten-5-one: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAquatic Acute 1 (18.4%)；Aquatic Chronic 2 (40.8%)
Regulatorische Informationen
Regulatory Information
Status: Active Update: 06-10-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/19091；Status: Active Update: 07-12-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/18969
5H-Dibenzoa,dcyclohepten-5-one: Does not have an individual approval but may be used under an appropriate group standard
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- 3077
- hs_code
- 29143990
- RTECS-Nr.
- HP1147500
- risk_code
- 36/37/38
- Toxizität
- mouse,LD50,intravenous,180mg/kg (180mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#02244,
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 24/25-36-26
- hazard_class
- 9
- packing_group
- III
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Verwendung und Herstellung
General Manufacturing Information5H-Dibenzo[a,d]cyclohepten-5-one: ACTIVE
Anwendungen
Verwenden5-Dibenzosuberenone Can be used in the synthesis of a series of potent antidepressants.
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