1-(3-chloro-4-methylphenyl)piperidin-4-one

• ChemBase ID: 307545
• Molecular Formular: C12H14ClNO
• Molecular Mass: 223.69866
• Monoisotopic Mass: 223.07639175
• SMILES: N1(c2cc(c(cc2)C)Cl)CCC(=O)CC1
• Canonical SMILES: O=C1CCN(CC1)c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C12H14ClNO/c1-9-2-3-10(8-12(9)13)14-6-4-11(15)5-7-14/h2-3,8H,4-7H2,1H3
• InChIKey: AQYBAIHPUWXOAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-4-methylphenyl)piperidin-4-one
• IUPAC Traditional name: 1-(3-chloro-4-methylphenyl)piperidin-4-one
• Synonyms: 1-(3-chloro-4-methylphenyl)piperidin-4-one

Database IDs

• CAS Number: 938459-09-7
• MDL Number: MFCD09055351

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1805143
• LogD (pH = 7.4): 3.1817038
• Log P: 3.181719
• Molar Refractivity: 62.808 cm^3
• Polarizability: 23.64846 Å^3
• Polar Surface Area: 20.31 Å^2