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

• ChemBase ID: 116906
• Molecular Formular: C10H10ClNO
• Molecular Mass: 195.6455
• Monoisotopic Mass: 195.04509163
• SMILES: N1C(=O)CC(c2ccc(cc2)Cl)C1
• Canonical SMILES: O=C1NCC(C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C10H10ClNO/c11-9-3-1-7(2-4-9)8-5-10(13)12-6-8/h1-4,8H,5-6H2,(H,12,13)
• InChIKey: OVRPDYOZYMCTAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 22518-27-0
• MDL Number: MFCD00854139
• PubChem SID: 162102388
• PubChem CID: 185490

CALCULATED PROPERTIES

• Acid pKa: 13.451872
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5232121
• LogD (pH = 7.4): 1.5232118
• Log P: 1.5232122
• Molar Refractivity: 51.6293 cm^3
• Polarizability: 20.043312 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.478

Product Information

• Purity: 95+%