4-(2-chlorophenoxymethyl)piperidine

• ChemBase ID: 20759
• Molecular Formular: C12H16ClNO
• Molecular Mass: 225.71454
• Monoisotopic Mass: 225.09204182
• SMILES: N1CCC(COc2c(Cl)cccc2)CC1
• Canonical SMILES: Clc1ccccc1OCC1CCNCC1
• InChI: InChI=1S/C12H16ClNO/c13-11-3-1-2-4-12(11)15-9-10-5-7-14-8-6-10/h1-4,10,14H,5-9H2
• InChIKey: YEDQERJRGLCJKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chlorophenoxymethyl)piperidine
• IUPAC Traditional name: 4-(2-chlorophenoxymethyl)piperidine
• Synonyms: 4-[(2-Chlorophenoxy)methyl]piperidine

Database IDs

• MDL Number: MFCD06246403
• PubChem SID: 160984066
• PubChem CID: 17178043

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7074427
• LogD (pH = 7.4): -0.24667192
• Log P: 2.5239782
• Molar Refractivity: 62.3004 cm^3
• Polarizability: 24.732185 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false