1-[3-(chloromethyl)benzoyl]piperidine

• ChemBase ID: 261807
• Molecular Formular: C13H16ClNO
• Molecular Mass: 237.72524
• Monoisotopic Mass: 237.09204182
• SMILES: C(=O)(N1CCCCC1)c1cc(CCl)ccc1
• Canonical SMILES: ClCc1cccc(c1)C(=O)N1CCCCC1
• InChI: InChI=1S/C13H16ClNO/c14-10-11-5-4-6-12(9-11)13(16)15-7-2-1-3-8-15/h4-6,9H,1-3,7-8,10H2
• InChIKey: BXLNHFVIUOMFIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(chloromethyl)benzoyl]piperidine
• IUPAC Traditional name: 1-[3-(chloromethyl)benzoyl]piperidine
• Synonyms: 1-{[3-(chloromethyl)phenyl]carbonyl}piperidine

Database IDs

• MDL Number: MFCD11053040
• PubChem SID: 164317717
• PubChem CID: 10014405

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7088444
• LogD (pH = 7.4): 2.7088463
• Log P: 2.7088466
• Molar Refractivity: 66.9387 cm^3
• Polarizability: 25.294533 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.362

Product Information

• Purity: 95%