1-benzylpyrrolidin-3-one

• ChemBase ID: 52631
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: N1(CC(=O)CC1)Cc1ccccc1
• Canonical SMILES: O=C1CCN(C1)Cc1ccccc1
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzylpyrrolidin-3-one
• IUPAC Traditional name: 1-benzylpyrrolidin-3-one
• Synonyms: 1-Benzyl-3-pyrrolidinone; 1-Benzylpyrrolidin-3-one; 1-Benzyl-3-pyrrolidinone; N-Benzyl-3-pyrrolidone; 1-苄基-3-吡咯烷酮

Database IDs

• CAS Number: 775-16-6
• EC Number: 212-274-0
• MDL Number: MFCD00005342
• Beilstein Number: 1526217
• PubChem SID: 162057394; 24850673
• PubChem CID: 69890

CALCULATED PROPERTIES

• Acid pKa: 17.855396
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1334136
• LogD (pH = 7.4): 1.6478342
• Log P: 1.6605932
• Molar Refractivity: 52.3767 cm^3
• Polarizability: 20.413202 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 77 °C/0.01 mmHg(lit.); 77-78°C/0.01mm
• Flash Point: >110°C(230°F); 110 °C; 230 °F
• Density: 1.091; 1.091 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.539(lit.)
• Hydrophobicity(logP): 1.916

Safety Information

• Storage Warning: IRRITANT, KEEP COLD
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C11H13NO

DETAILS

Sigma Aldrich - 185175

Application
Substrate used to prepare chiral, alkenyl sulfoximines leading to highly functionalized diazabicycles.1
Packaging
1, 10 g in glass bottle