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

• ChemBase ID: 252943
• Molecular Formular: C12H12ClNO2
• Molecular Mass: 237.68218
• Monoisotopic Mass: 237.05565631
• SMILES: N1(C(=O)CCC1)c1ccc(C(=O)CCl)cc1
• Canonical SMILES: ClCC(=O)c1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C12H12ClNO2/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: RTWLIFXUFILKGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-chloroacetyl)phenyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[4-(2-chloroacetyl)phenyl]pyrrolidin-2-one
• Synonyms: 1-[4-(chloroacetyl)phenyl]pyrrolidin-2-one

Database IDs

• MDL Number: MFCD08691247
• PubChem SID: 164308853
• PubChem CID: 16227520

CALCULATED PROPERTIES

• Acid pKa: 15.379508
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3970165
• LogD (pH = 7.4): 1.3970165
• Log P: 1.3970165
• Molar Refractivity: 62.0882 cm^3
• Polarizability: 23.744955 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 1.909

Product Information

• Purity: 95%