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

• ChemBase ID: 30318
• Molecular Formular: C11H12ClNO
• Molecular Mass: 209.67208
• Monoisotopic Mass: 209.06074169
• SMILES: N1(C(=O)CCC1)c1ccc(cc1)CCl
• Canonical SMILES: ClCc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C11H12ClNO/c12-8-9-3-5-10(6-4-9)13-7-1-2-11(13)14/h3-6H,1-2,7-8H2
• InChIKey: CHZGFKQNNNCJPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 36152-29-1
• MDL Number: MFCD03196493
• PubChem SID: 160993625
• PubChem CID: 3149914

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8892673
• LogD (pH = 7.4): 1.8892673
• Log P: 1.8892673
• Molar Refractivity: 56.7991 cm^3
• Polarizability: 21.821205 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false