4-(benzyloxy)-2,5-dihydro-1H-pyrrol-2-one

• ChemBase ID: 138926
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: c1ccc(cc1)COC1=CC(=O)NC1
• Canonical SMILES: O=C1NCC(=C1)OCc1ccccc1
• InChI: InChI=1S/C11H11NO2/c13-11-6-10(7-12-11)14-8-9-4-2-1-3-5-9/h1-6H,7-8H2,(H,12,13)
• InChIKey: FIPLVTFTJOOADU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)-2,5-dihydro-1H-pyrrol-2-one
• IUPAC Traditional name: 4-(benzyloxy)-1,5-dihydropyrrol-2-one
• Synonyms: 4-Benzyloxy-3-pyrrolin-2-one; 4-苄氧基-3-吡咯啉-2-酮

Database IDs

• CAS Number: 113896-95-0
• MDL Number: MFCD00071563
• PubChem SID: 162233177
• PubChem CID: 2724741

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 0.74045765
• LogD (pH = 7.4): 0.7315371
• Log P: 0.74057525
• Molar Refractivity: 54.4533 cm^3
• Polarizability: 20.459837 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.076705
• H Acceptors: 2

PROPERTIES

Physical Property

• Melting Point: 151-154 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C11H11NO2