1-(4-chlorophenyl)piperidin-4-one

• ChemBase ID: 57186
• Molecular Formular: C11H12ClNO
• Molecular Mass: 209.67208
• Monoisotopic Mass: 209.06074169
• SMILES: c1cc(ccc1N1CCC(=O)CC1)Cl
• Canonical SMILES: O=C1CCN(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H12ClNO/c12-9-1-3-10(4-2-9)13-7-5-11(14)6-8-13/h1-4H,5-8H2
• InChIKey: SUPUBCWGOUYLIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)piperidin-4-one
• IUPAC Traditional name: 1-(4-chlorophenyl)piperidin-4-one
• Synonyms: 1-(4-Chlorophenyl)piperidin-4-one

Database IDs

• CAS Number: 113759-96-9
• MDL Number: MFCD05864503
• PubChem SID: 162061949
• PubChem CID: 14212774

CALCULATED PROPERTIES

• Acid pKa: 18.353958
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.663705
• LogD (pH = 7.4): 2.6682396
• Log P: 2.6682978
• Molar Refractivity: 57.7668 cm^3
• Polarizability: 21.875322 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): 2.419

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%