3-(4-chlorophenoxy)piperidine hydrochloride

• ChemBase ID: 20880
• Molecular Formular: C11H15Cl2NO
• Molecular Mass: 248.1489
• Monoisotopic Mass: 247.05306947
• SMILES: N1CC(Oc2ccc(Cl)cc2)CCC1.Cl
• Canonical SMILES: Clc1ccc(cc1)OC1CCCNC1.Cl
• InChI: InChI=1S/C11H14ClNO.ClH/c12-9-3-5-10(6-4-9)14-11-2-1-7-13-8-11;/h3-6,11,13H,1-2,7-8H2;1H
• InChIKey: NRNUAELGGRFVQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenoxy)piperidine hydrochloride
• IUPAC Traditional name: 3-(4-chlorophenoxy)piperidine hydrochloride
• Synonyms: 3-(4-Chlorophenoxy)piperidine hydrochloride; 4-Chlorophenyl piperidin-3-yl ether hydrochloride; 1-Chloro-4-[(piperidin-3-yl)oxy]benzene hydrochloride

Database IDs

• CAS Number: 38247-51-7
• MDL Number: MFCD04117749
• PubChem SID: 160984187
• PubChem CID: 17749768

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.64624697
• LogD (pH = 7.4): 0.47868446
• Log P: 2.5207803
• Molar Refractivity: 57.2616 cm^3
• Polarizability: 22.864378 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false