5-(4-chlorophenyl)pyrrolidin-2-one

• ChemBase ID: 287943
• Molecular Formular: C10H10ClNO
• Molecular Mass: 195.6455
• Monoisotopic Mass: 195.04509163
• SMILES: Clc1ccc(cc1)C1CCC(=O)N1
• Canonical SMILES: O=C1CCC(N1)c1ccc(cc1)Cl
• InChI: InChI=1S/C10H10ClNO/c11-8-3-1-7(2-4-8)9-5-6-10(13)12-9/h1-4,9H,5-6H2,(H,12,13)
• InChIKey: BSYBLMDNOUEPRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenyl)pyrrolidin-2-one
• IUPAC Traditional name: 5-(4-chlorophenyl)pyrrolidin-2-one
• Synonyms: 5-(4-Chlorophenyl)pyrrolidin-2-one

Database IDs

• CAS Number: 279687-54-6
• MDL Number: MFCD15527557
• PubChem SID: 180673474
• PubChem CID: 50998635

CALCULATED PROPERTIES

• Acid pKa: 13.175554
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8086755
• LogD (pH = 7.4): 1.8086749
• Log P: 1.8086755
• Molar Refractivity: 51.3455 cm^3
• Polarizability: 20.041428 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%