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

• ChemBase ID: 235284
• Molecular Formular: C10H9BrClNO
• Molecular Mass: 274.54156
• Monoisotopic Mass: 272.95560359
• SMILES: N1(C(=O)C(CC1)Br)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1CCC(C1=O)Br
• InChI: InChI=1S/C10H9BrClNO/c11-9-4-5-13(10(9)14)8-3-1-2-7(12)6-8/h1-3,6,9H,4-5H2
• InChIKey: UGZCVJHTCSFIKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18886480
• PubChem SID: 164291194
• PubChem CID: 63788045

CALCULATED PROPERTIES

• Acid pKa: 18.609865
• 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: 22.846592 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 3.688

Product Information

• Purity: 95%