2-chloro-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase ID: 34738
• Molecular Formular: C6H10ClNO
• Molecular Mass: 147.6027
• Monoisotopic Mass: 147.04509163
• SMILES: N1(C(=O)CCl)CCCC1
• Canonical SMILES: ClCC(=O)N1CCCC1
• InChI: InChI=1S/C6H10ClNO/c7-5-6(9)8-3-1-2-4-8/h1-5H2
• InChIKey: AAOSLLBWWRKJIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(pyrrolidin-1-yl)ethan-1-one; 2-chloro-1-(pyrrolidin-1-yl)ethanone
• Synonyms: 1-(Chloroacetyl)pyrrolidine; 2-Chloro-1-(pyrrolidin-1-yl)ethanone

Database IDs

• CAS Number: 20266-00-6
• MDL Number: MFCD01217237
• PubChem SID: 160998045
• PubChem CID: 88440

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.36020508
• LogD (pH = 7.4): 0.36020508
• Log P: 0.36020508
• Molar Refractivity: 36.5535 cm^3
• Polarizability: 14.141739 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.7

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%