4-(4-bromophenyl)pyrrolidin-2-one

• ChemBase ID: 116907
• Molecular Formular: C10H10BrNO
• Molecular Mass: 240.0965
• Monoisotopic Mass: 238.99457595
• SMILES: N1C(=O)CC(c2ccc(cc2)Br)C1
• Canonical SMILES: O=C1NCC(C1)c1ccc(cc1)Br
• InChI: InChI=1S/C10H10BrNO/c11-9-3-1-7(2-4-9)8-5-10(13)12-6-8/h1-4,8H,5-6H2,(H,12,13)
• InChIKey: JHTJSUCXKXNRAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 28311-23-1
• MDL Number: MFCD15526988
• PubChem SID: 162101884
• PubChem CID: 49657889

CALCULATED PROPERTIES

• Acid pKa: 13.405786
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6879201
• LogD (pH = 7.4): 1.6879197
• Log P: 1.6879201
• Molar Refractivity: 54.4473 cm^3
• Polarizability: 20.97491 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.684

Product Information

• Purity: 95+%