1-(chloromethyl)pyrrolidin-2-one

• ChemBase ID: 113346
• Molecular Formular: C5H8ClNO
• Molecular Mass: 133.57612
• Monoisotopic Mass: 133.02944156
• SMILES: N1(C(=O)CCC1)CCl
• Canonical SMILES: ClCN1CCCC1=O
• InChI: InChI=1S/C5H8ClNO/c6-4-7-3-1-2-5(7)8/h1-4H2
• InChIKey: KEBMRNXDMRFGNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(chloromethyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(chloromethyl)pyrrolidin-2-one
• Synonyms: 1-(Chloromethyl)pyrrolidin-2-one

Database IDs

• CAS Number: 31282-95-8
• MDL Number: MFCD00233449
• PubChem SID: 162098373
• PubChem CID: 2770497

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.2578237
• LogD (pH = 7.4): 0.25782374
• Log P: 0.25782374
• Molar Refractivity: 31.794 cm^3
• Polarizability: 12.32339 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.456
• Hydrophobicity(logP): 0.216

Product Information

• Purity: 90+%; 95%