1-[4-(2-bromoacetyl)phenyl]pyrrolidin-2-one

• ChemBase ID: 162740
• Molecular Formular: C12H12BrNO2
• Molecular Mass: 282.13318
• Monoisotopic Mass: 281.00514063
• SMILES: c1c(ccc(c1)C(=O)CBr)N1CCCC1=O
• Canonical SMILES: BrCC(=O)c1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C12H12BrNO2/c13-8-11(15)9-3-5-10(6-4-9)14-7-1-2-12(14)16/h3-6H,1-2,7-8H2
• InChIKey: XKILSOKYMDEVDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-bromoacetyl)phenyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[4-(2-bromoacetyl)phenyl]pyrrolidin-2-one
• Synonyms: 1-[4-(2-Bromoacetyl)phenyl]-2-pyrrolidinone; 1-[4-(Bromoacetyl)phenyl]-2-pyrrolidinone; 1-[4-(bromoacetyl)phenyl]pyrrolidin-2-one

Database IDs

• CAS Number: 870761-09-4
• MDL Number: MFCD07345533
• PubChem SID: 162256875
• PubChem CID: 7130814

CALCULATED PROPERTIES

• Acid pKa: 15.511979
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5825118
• LogD (pH = 7.4): 1.5825118
• Log P: 1.5825118
• Molar Refractivity: 65.0717 cm^3
• Polarizability: 24.646744 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 2.049

Product Information

• Purity: 95%