3-[(4-chlorophenyl)methyl]piperidine

• ChemBase ID: 807565
• Molecular Formular: C12H16ClN
• Molecular Mass: 209.71514
• Monoisotopic Mass: 209.0971272
• SMILES: C1CCNCC1Cc1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)CC1CCCNC1
• InChI: InChI=1S/C12H16ClN/c13-12-5-3-10(4-6-12)8-11-2-1-7-14-9-11/h3-6,11,14H,1-2,7-9H2
• InChIKey: VEVHEHZAQHSNBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-chlorophenyl)methyl]piperidine
• IUPAC Traditional name: 3-[(4-chlorophenyl)methyl]piperidine
• Synonyms: 3-(4-CHLOROBENZYL)-PIPERIDINE

Database IDs

• CAS Number: 136422-52-1

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.022703543
• LogD (pH = 7.4): 0.5288743
• Log P: 3.2048779
• Molar Refractivity: 60.8078 cm^3
• Polarizability: 23.960758 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%