4,5-Diazafluoren-9-one

HCID 342157CAS 50890-67-0

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Grundinformationen

Standard-SMILES: O=C1c2cccnc2-c2ncccc21
InChIKey: PFMTUGNLBQSHQC-UHFFFAOYSA-N
Summenformel: C11H6N2O
Durchschnittliche Molmasse: 182,18 g/mol
Monoisotopische Masse: 182,04801281

Überblick

structure in first source

Namen und Bezeichner

Bevorzugter Name: 4,5-Diazafluoren-9-one
IUPAC: 3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one
Englischer Name: 4,5-DIAZAFLUOREN-9-ONE
Summenformel: C11H6N2O
Molmasse: 182.18

Namen und Synonyme

4,5-Diazafluoren-9-one50890-67-0DTXSID10321556RefChem:96434DTXCID70272676625-596-55H-cyclopenta[1,2-b:5,4-b']dipyridin-5-one5H-Cyclopenta[2,1-b:3,4-b']dipyridin-5-oneMFCD000468923,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-oneSCHEMBL5799985H-pyrido[3',2':4,5]cyclopenta[1,2-b]pyridin-5-one

Weitere Namen anzeigen

DafoAKOS BBS-000001884,5-DIAZAFLUOREN-9-O4,5-Diaza-9-fluorenone4,5-DIAZAFLUORENE-9-ONE4,5-Diaza-9H-fluoren-9-one4,5-Diazafluoren-9-one 97%

MLS0000902424,5-Diazafluoren-9-one, 97%STK776260AC-7580SY019735D4255F16183pyridino[3',2'-1,2]cyclopenta[3,4-b]pyridin-5-one

Datenbank-Bezeichner

CAS: 50890-67-0
PubChem CID: 342157
DTXSID: DTXSID10321556
ChEMBL: CHEMBL1449639
EC Number: 625-596-5
Nikkaji: J482.412A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1
Polarare Oberfläche (TPSA): 42,9 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 14
Formalladung: 0
Komplexität: 230

Physikochemische Eigenschaften

Schmelzpunkt: 214 · 214-217 °C (lit.)
Siedepunkt: 396.3 · 396.3±17.0 °C(Predicted)
Dichte: 1.387 · 1.387±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Soluble in dichloromethane, tetrahydrofuran, chloroform, benzene, toluene and polar organic solvents. Insoluble in diethyl ether and alkanes.
Aggregatzustand: powder to crystal
pka: 1.22 · 1.22±0.20(Predicted)
Farbe: Light yellow to Yellow to Orange
InChI: 1S/C11H6N2O/c14-11-7-3-1-5-12-9(7)10-8(11)4-2-6-13-10/h1-6H
InChIKey: PFMTUGNLBQSHQC-UHFFFAOYSA-N
SMILES: O=C1c2cccnc2-c3ncccc13
CAS Datenbank: 50890 · 50890-67-0

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29333990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden4,5-Diazafluoren-9-one behaves like cyclopentadienones and reacts with [Cp*Co(C2H4)2] to form air -stable sandwich-type complexes [Cp*Co(η4-2)].