3-(2-chlorophenoxymethyl)piperidine hydrochloride

• ChemBase ID: 15311
• Molecular Formular: C12H17Cl2NO
• Molecular Mass: 262.17548
• Monoisotopic Mass: 261.06871953
• SMILES: c1ccc(c(c1)OCC1CCCNC1)Cl.Cl
• Canonical SMILES: Clc1ccccc1OCC1CCCNC1.Cl
• InChI: InChI=1S/C12H16ClNO.ClH/c13-11-5-1-2-6-12(11)15-9-10-4-3-7-14-8-10;/h1-2,5-6,10,14H,3-4,7-9H2;1H
• InChIKey: VWFRFFCKFMXVEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenoxymethyl)piperidine hydrochloride
• IUPAC Traditional name: 3-(2-chlorophenoxymethyl)piperidine hydrochloride
• Synonyms: 3-[(2-Chlorophenoxy)methyl]piperidine hydrochloride; 3-(2-chlorophenoxymethyl)piperidine hydrochloride

Database IDs

• MDL Number: MFCD08447187
• PubChem SID: 160978618
• PubChem CID: 45074918

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6563523
• LogD (pH = 7.4): 0.0012351938
• Log P: 2.5655348
• Molar Refractivity: 62.2016 cm^3
• Polarizability: 24.732185 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.915

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%