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

• ChemBase ID: 290299
• Molecular Formular: C10H9BrClNO
• Molecular Mass: 274.54156
• Monoisotopic Mass: 272.95560359
• SMILES: O=C1N(c2ccc(Br)c(Cl)c2)CCC1
• Canonical SMILES: O=C1CCCN1c1ccc(c(c1)Cl)Br
• InChI: InChI=1S/C10H9BrClNO/c11-8-4-3-7(6-9(8)12)13-5-1-2-10(13)14/h3-4,6H,1-2,5H2
• InChIKey: HAYOWYDCYKXKDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1291487-17-6
• PubChem SID: 180675830
• PubChem CID: 54759037

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6748226
• LogD (pH = 7.4): 2.6748226
• Log P: 2.6748226
• Molar Refractivity: 59.3598 cm^3
• Polarizability: 22.94662 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%