HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
1-(Benzyl)pyrrolidin-3-on
1-BENZYLPYRROLIDIN-3-ONE · 1-Benzylpyrrolidinone · N-BENZYL-3-PYRROLIDONE · 1-BENZYL-3-PYRROLIDONE · 1-BENZLY-3-PYRROLIDONE · 5 N-Benzyl-3-Pyrrolidone · N-BeNzyl-3-pyrrolidiNoNe · 1-BENZYL-3-PYRROLIDINONE
Identifikatoren & physikalische Daten
| CAS No. | 775-16-6 |
|---|---|
| Summenformel | C11H13NO |
| Durchschnittliche Molmasse | 175,23 g/mol |
| Monoisotopische Masse | 175,09971404 g/mol |
| SMILES | O=C1CCN(Cc2ccccc2)C1 |
| InChIKey | DHGMDHQNUNRMIN-UHFFFAOYSA-N |
| PubChem CID | 69890 |
| EC No. | 212-274-0 |
| DTXSID | DTXSID60228203 |
| Lokaler Name | 1-(Benzyl)pyrrolidin-3-on |
Chemische & physikalische Eigenschaften
| XLogP | 1,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 20,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 185 |
| Siedepunkt | 77 °C/0.01 mmHg (lit.) |
| Dichte | 1.091 g/mL at 25 °C (lit.) |
| Brechungsindex | n20/D 1.539(lit.) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | 2-8°C |
| Aggregatzustand | Crystalline Powder, Crystals or Chunks |
| pKa (Säurekonstante) | 5.56±0.20(Predicted) |
| Farbe | White to off-white |
| BRN | 1526217 |
| InChI | InChI=1S/C11H13NO/c13-11-6-7-12(9-11)8-10-4-2-1-3-5-10/h1-5H,6-9H2 |
| InChIKey | DHGMDHQNUNRMIN-UHFFFAOYSA-N |
| SMILES | N1(CC2=CC=CC=C2)CCC(=O)C1 |
| CAS Datenbank | 775-16-6(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (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 50 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| F | 10 |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29339900 |
| R-Sätze (R) | 36/37/38-20/21/22 |
| Gefahrensymbole | Xi,Xn |
| Sicherheitshinweise (S) | 26-37/39-24/25-36 |
| Gefahrenklasse | IRRITANT, KEEP COLDEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Verwenden
1-Benzyl-3-pyrrolidinone is a substrate used to prepare chiral, alkenyl sulfoximines leading to highly functionalized diazabicycles.