1-phenylpyrrolidin-2-one

• ChemBase ID: 10752
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: C1CN(C(=O)C1)c1ccccc1
• Canonical SMILES: O=C1CCCN1c1ccccc1
• InChI: InChI=1S/C10H11NO/c12-10-7-4-8-11(10)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
• InChIKey: JMVIVASFFKKFQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylpyrrolidin-2-one
• IUPAC Traditional name: 1-phenylpyrrolidin-2-one
• Synonyms: N-Phenylbutyrolactam; NSC 25325; 1-Phenyl-2-pyrrolidone; 1-Phenyl-2-pyrrolidinone; N-Phenyl-2-pyrrolidinone; N-Phenyl-2-pyrrolidone; 1-Phenyl-2-pyrrolidinone; 1-Phenyl-2-pyrrolidinone; 1-phenylpyrrolidin-2-one; 1-苯基-2-吡咯烷酮; 1-苯基-2-吡咯烷酮 99%

Database IDs

• CAS Number: 4641-57-0
• EC Number: 225-069-6
• MDL Number: MFCD00003192
• Beilstein Number: 130685
• PubChem SID: 24858557; 160974059
• PubChem CID: 78375

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3020252
• LogD (pH = 7.4): 1.3020252
• Log P: 1.3020252
• Molar Refractivity: 46.9322 cm^3
• Polarizability: 18.160732 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Light Beige Solid
• Melting Point: 63-68°C; 64 - 66°C; 66-68°C; 67-69 °C(lit.); 67-69°C
• Boiling Point: 123 °C/0.2 mmHg(lit.); 123°C/0.2mm; 123°C/0.2mm
• Hydrophobicity(logP): 2.102

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false; 否
• 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: 95%; 98%; 99%
• Empirical Formula (Hill Notation): C10H11NO

DETAILS

Sigma Aldrich - 307041

Packaging
5 g in glass bottle