4-(3-bromophenyl)pyrrolidin-2-one

• ChemBase ID: 64938
• Molecular Formular: C10H10BrNO
• Molecular Mass: 240.0965
• Monoisotopic Mass: 238.99457595
• SMILES: c1c(cc(cc1)C1CC(=O)NC1)Br
• Canonical SMILES: O=C1NCC(C1)c1cccc(c1)Br
• InChI: InChI=1S/C10H10BrNO/c11-9-3-1-2-7(4-9)8-5-10(13)12-6-8/h1-4,8H,5-6H2,(H,12,13)
• InChIKey: OKCQAQCUYZLTCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-bromophenyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-(3-bromophenyl)pyrrolidin-2-one
• Synonyms: 4-(3-Bromophenyl)pyrrolidin-2-one

Database IDs

• CAS Number: 1105187-44-7
• MDL Number: MFCD11846198
• PubChem SID: 162030677
• PubChem CID: 17948957

CALCULATED PROPERTIES

• Acid pKa: 13.405756
• 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: 20.974936 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%