3-(2-chlorophenoxy)piperidine hydrochloride

• ChemBase ID: 20846
• Molecular Formular: C11H15Cl2NO
• Molecular Mass: 248.1489
• Monoisotopic Mass: 247.05306947
• SMILES: N1CC(Oc2c(cccc2)Cl)CCC1.Cl
• Canonical SMILES: Clc1ccccc1OC1CCCNC1.Cl
• InChI: InChI=1S/C11H14ClNO.ClH/c12-10-5-1-2-6-11(10)14-9-4-3-7-13-8-9;/h1-2,5-6,9,13H,3-4,7-8H2;1H
• InChIKey: KZNWRQIEGRBNGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenoxy)piperidine hydrochloride
• IUPAC Traditional name: 3-(2-chlorophenoxy)piperidine hydrochloride
• Synonyms: 3-(2-Chlorophenoxy)piperidine hydrochloride

Database IDs

• MDL Number: MFCD12026501
• PubChem SID: 160984153
• PubChem CID: 46735657

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6402301
• LogD (pH = 7.4): 0.51277596
• Log P: 2.5207803
• Molar Refractivity: 57.2616 cm^3
• Polarizability: 22.891087 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 2.843

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%