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

• ChemBase ID: 249591
• Molecular Formular: C12H14ClNO
• Molecular Mass: 223.69866
• Monoisotopic Mass: 223.07639175
• SMILES: C(=O)(N1CCCC1)C(c1ccccc1)Cl
• Canonical SMILES: ClC(C(=O)N1CCCC1)c1ccccc1
• InChI: InChI=1S/C12H14ClNO/c13-11(10-6-2-1-3-7-10)12(15)14-8-4-5-9-14/h1-3,6-7,11H,4-5,8-9H2
• InChIKey: NNMHHCBBUPWNDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-2-phenyl-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-2-phenyl-1-(pyrrolidin-1-yl)ethanone
• Synonyms: 1-[chloro(phenyl)acetyl]pyrrolidine

Database IDs

• MDL Number: MFCD06655931
• PubChem SID: 164305501
• PubChem CID: 4962513

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2966344
• LogD (pH = 7.4): 2.2966344
• Log P: 2.2966344
• Molar Refractivity: 60.9114 cm^3
• Polarizability: 23.675611 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 3.973

Product Information

• Purity: 95%