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

• ChemBase ID: 37720
• Molecular Formular: C7H12ClNO
• Molecular Mass: 161.62928
• Monoisotopic Mass: 161.06074169
• SMILES: C(=O)(N1CCCC1)C(Cl)C
• Canonical SMILES: CC(C(=O)N1CCCC1)Cl
• InChI: InChI=1S/C7H12ClNO/c1-6(8)7(10)9-4-2-3-5-9/h6H,2-5H2,1H3
• InChIKey: QGMQKFMNYCEBSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC Traditional name: 2-chloro-1-(pyrrolidin-1-yl)propan-1-one
• Synonyms: 1-(2-Chloropropanoyl)pyrrolidine

Database IDs

• CAS Number: 75115-52-5
• MDL Number: MFCD03986494
• PubChem SID: 161001027
• PubChem CID: 3276100

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.9289693
• LogD (pH = 7.4): 0.9289693
• Log P: 0.9289693
• Molar Refractivity: 41.0474 cm^3
• Polarizability: 15.967992 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false