1-benzylpyrrolidin-2-one

• ChemBase ID: 110279
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: O=C1CCCN1Cc1ccccc1
• Canonical SMILES: O=C1CCCN1Cc1ccccc1
• InChI: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzylpyrrolidin-2-one
• IUPAC Traditional name: N-benzyl-2-pyrrolidinone
• Synonyms: 1-Benzyl-2-pyrrolidinone; 1-Benzylpyrrolidin-2-one; N-Benzyl-gamma-butyrolactam; N-Benzyl-2-pyrrolidone; 1-BENZYL-2-PYRROLIDINONE; 1-BENZYL-2-PYRROLIDONE; 1-苄基-2-吡咯烷酮; 1-苄基-2-吡咯二酮

Database IDs

• CAS Number: 5291-77-0
• EC Number: 226-131-5
• MDL Number: MFCD00003195
• Beilstein Number: 132168
• PubChem SID: 24847584; 162096428
• PubChem CID: 79176

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3685398
• LogD (pH = 7.4): 1.3685399
• Log P: 1.3685399
• Molar Refractivity: 51.7672 cm^3
• Polarizability: 20.014338 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 76-78°C/0.1mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.095; 1.095 g/mL at 25 °C(lit.)
• Refractive Index: 1.5520; n20/D 1.552(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R:36/37/38
• Safety Statements: 26-37; 26-37/39; S:20-25-26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C11H13NO

DETAILS

MP Biomedicals - 05214408

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 123757

Packaging
5, 25 g in glass bottle