1-(2-chloroethyl)pyrrolidin-2-one

• ChemBase ID: 16860
• Molecular Formular: C6H10ClNO
• Molecular Mass: 147.6027
• Monoisotopic Mass: 147.04509163
• SMILES: N1(C(=O)CCC1)CCCl
• Canonical SMILES: ClCCN1CCCC1=O
• InChI: InChI=1S/C6H10ClNO/c7-3-5-8-4-1-2-6(8)9/h1-5H2
• InChIKey: CWLYHDWHNFLUEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroethyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(2-chloroethyl)pyrrolidin-2-one
• Synonyms: 1-(2-Chloro-ethyl)-pyrrolidin-2-one; 1-(2-chloroethyl)pyrrolidin-2-one; 1-(2-chloroethyl)-2-pyrrolidinone

Database IDs

• CAS Number: 51333-90-5
• MDL Number: MFCD00169064
• PubChem SID: 160980167
• PubChem CID: 3156650

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.3085566
• LogD (pH = 7.4): 0.30855662
• Log P: 0.30855662
• Molar Refractivity: 36.4979 cm^3
• Polarizability: 14.139461 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.195

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%