1-(4-chlorophenyl)pyrrolidin-2-one

• ChemBase ID: 58265
• Molecular Formular: C10H10ClNO
• Molecular Mass: 195.6455
• Monoisotopic Mass: 195.04509163
• SMILES: N1(C(=O)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C10H10ClNO/c11-8-3-5-9(6-4-8)12-7-1-2-10(12)13/h3-6H,1-2,7H2
• InChIKey: NAIVIVMHCDWBEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(4-chlorophenyl)pyrrolidin-2-one
• Synonyms: 1-(4-Chlorophenyl)pyrrolidin-2-one

Database IDs

• CAS Number: 7661-33-8
• MDL Number: MFCD00138486
• PubChem SID: 162063028
• PubChem CID: 2724713

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9060699
• LogD (pH = 7.4): 1.9060699
• Log P: 1.9060699
• Molar Refractivity: 51.737 cm^3
• Polarizability: 20.03122 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false