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

• ChemBase ID: 277821
• Molecular Formular: C10H9BrClNO
• Molecular Mass: 274.54156
• Monoisotopic Mass: 272.95560359
• SMILES: N1(C(=O)C(CC1)Br)c1ccc(cc1)Cl
• Canonical SMILES: BrC1CCN(C1=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C10H9BrClNO/c11-9-5-6-13(10(9)14)8-3-1-7(12)2-4-8/h1-4,9H,5-6H2
• InChIKey: YWAQTQSQFBLYFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1-(4-chlorophenyl)pyrrolidin-2-one
• IUPAC Traditional name: 3-bromo-1-(4-chlorophenyl)pyrrolidin-2-one
• Synonyms: 3-bromo-1-(4-chlorophenyl)pyrrolidin-2-one

Database IDs

• MDL Number: MFCD18886482
• PubChem SID: 164333731
• PubChem CID: 54594763

CALCULATED PROPERTIES

• Acid pKa: 18.613047
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5022972
• LogD (pH = 7.4): 2.5022972
• Log P: 2.5022972
• Molar Refractivity: 59.2201 cm^3
• Polarizability: 22.842955 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): 3.688

Product Information

• Purity: 95%