1-Benzyl-3-pyrrolidon

N-BENZYL PYRROLIDONE · n-benzylbutyrolactam · N-benzyl pyrrolidione · N-BENZYL-2-PYRROLIDONE · 1-BENZYL-2-PYRROLIDONE · N-Benzyl pyrrolidinone · N-BENZYL-G-BUTYROLACTAM · 1-BENZYL-4-PYRROLIDINONE

https://huagongshe.com/de/chemical/79176

Molekülstruktur von 1-Benzyl-3-pyrrolidon

Identifikatoren & physikalische Daten

CAS No.	5291-77-0
Summenformel	C11H13NO
Durchschnittliche Molmasse	175,23 g/mol
Monoisotopische Masse	175,09971404 g/mol
SMILES	O=C1CCCN1Cc1ccccc1
InChIKey	LVUQCTGSDJLWCE-UHFFFAOYSA-N
PubChem CID	79176
ChEMBL	CHEMBL388086
EC No.	226-131-5
DTXSID	DTXSID70200959
Lokaler Name	1-Benzyl-3-pyrrolidon

Chemische & physikalische Eigenschaften

XLogP	1,2
Polarare Oberfläche (TPSA)	20,3
H-Brücken-Donoren	0
H-Brücken-Akzeptoren	1
Frei drehbare Bindungen	2
Schwere Atome	13
Formalladung	0
Komplexität	185
SpringerMaterials Properties	Viscosity
Löslichkeit	>26.3 [ug/mL] (The mean of the results at pH 7.4)Slightly soluble in water.
Schmelzpunkt	89 °C
Siedepunkt	76-78°C 0,1mm
Dichte	1.095 g/mL at 25 °C(lit.)
Brechungsindex	n20/D 1.552(lit.)
Flammpunkt	>230 °F
Lagerbedingungen	Sealed in dry,Room Temperature
Aggregatzustand	Liquid
pKa (Säurekonstante)	-0.44±0.20(Predicted)
Farbe	Clear colorless to yellow
BRN	132168
InChI	1S/C11H13NO/c13-11-7-4-8-12(11)9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2
InChIKey	LVUQCTGSDJLWCE-UHFFFAOYSA-N
SMILES	O=C1CCCN1Cc2ccccc2
CAS Datenbank	5291-77-0(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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard Classes and Categories	Skin Irrit. 2 (100%)
Wassergefährdungsklasse (WGK)	3
Zollcode	29339900
R-Sätze (R)	36/37/38
Gefahrensymbole	Xi
Sicherheitshinweise (S)	26-37/39
Lagerklasse	10 - Combustible liquids
Gefahrenklasse	Eye Irrit. 2Skin Irrit. 2STOT SE 3

Anwendungen & Verwendung

Verwenden

1-Benzyl-2-pyrrolidinone undergoes reduction in THF with lithium N,N-dialkylaminoborohydrides to yield N-benzylpyrrolidine. It is used in agrochemical, pharmaceutical and dyestuff field.