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1,5-Diazobicyclo[4.3.0]non-5-en
DBN · 1,5-Diazabicyclo[4.3.0]non-5-ene,DBN · Diazabicyclononene · 2,3,4,6,7,8-Hexahydropyrrolo[1,2-a]pyrimidine · 1,5-Diazabicyclonon-5-ene · 1,5-DIAZABICYCLO[4.3.0]-5-NONENE · 1,5-diazobicyclo[4.3.0]non-5-ene · 1,5-DiazabicycL
![Molekülstruktur von 1,5-Diazobicyclo[4.3.0]non-5-en](/img/chemical/76349.png)
Identifikatoren & physikalische Daten
| CAS No. | 3001-72-7 |
|---|---|
| Summenformel | C7H12N2 |
| Durchschnittliche Molmasse | 124,18 g/mol |
| Monoisotopische Masse | 124,10004839 g/mol |
| SMILES | C1CN=C2CCCN2C1 |
| InChIKey | SGUVLZREKBPKCE-UHFFFAOYSA-N |
| PubChem CID | 76349 |
| ChEMBL | CHEMBL3303308 |
| ChEBI | CHEBI:183972 |
| DTXSID | DTXSID10184087 |
| Lokaler Name | 1,5-Diazobicyclo[4.3.0]non-5-en |
Chemische & physikalische Eigenschaften
| XLogP | -0,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 15,6 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 140 |
| Siedepunkt | 95-98 °C7.5 mm Hg(lit.) |
| Dichte | 1.005 g/mL at 25 °C(lit.) |
| Brechungsindex | n20/D 1.519(lit.) |
| Flammpunkt | 202 °F |
| Lagerbedingungen | Store below +30°C. |
| Löslichkeit | soluble in Chloroform, Methanol |
| Aggregatzustand | Liquid |
| pKa (Säurekonstante) | 13.42±0.20(Predicted) |
| Farbe | Clear colorless to yellow |
| BRN | 2417 |
| InChI | 1S/C7H12N2/c1-3-7-8-4-2-6-9(7)5-1/h1-6H2 |
| InChIKey | SGUVLZREKBPKCE-UHFFFAOYSA-N |
| SMILES | C1CN=C2CCCN2C1 |
| CAS Datenbank | 3001-72-7(CAS DataBase Reference) |
| NIST chemische Informationen | 1,5-diazabicyclo[4.3.0]non-5-ene(3001-72-7) |
Sicherheit & Vorschriften
| Regulatorische Informationen | Chemical: Pyrrolo[1,2-a]pyrimidine, 2,3,4,6,7,8-hexahydro-1,5-Diazabicyclo(4.3.0)non-5-ene: Does not have an individual approval but may be used under an appropriate group standard |
|---|---|
| F | 1-3-8-10 |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 3267 8/PG 2 |
| Zollcode | 29335995 |
| R-Sätze (R) | 34 |
| Gefahrensymbole | C |
| hazard_note | Corrosive/Air Sensitive |
| Sicherheitshinweise (S) | 26-36/37/39-45 |
| Gefahrenklasse | 8Skin Corr. 1B |
| Verpackungsgruppe | II |
| Lagerklasse | 8A - Combustible corrosive hazardous materials |
Anwendungen & Verwendung
Verwenden
1,5-Diazabicyclo[4.3.0]non-5-ene is employed for dehydrohalogenation reactions and base-catalyzed rearrangements in organic synthesis. It is an amidine base used in organic synthesis. Further, it is used as a resin curing agent and polyurethane catalyst.