3-(2-bromo-4-chlorophenoxy)piperidine hydrochloride

• ChemBase ID: 47234
• Molecular Formular: C11H14BrCl2NO
• Molecular Mass: 327.04496
• Monoisotopic Mass: 324.96358143
• SMILES: c1(c(cc(cc1)Cl)Br)OC1CNCCC1.Cl
• Canonical SMILES: Clc1ccc(c(c1)Br)OC1CCCNC1.Cl
• InChI: InChI=1S/C11H13BrClNO.ClH/c12-10-6-8(13)3-4-11(10)15-9-2-1-5-14-7-9;/h3-4,6,9,14H,1-2,5,7H2;1H
• InChIKey: PKLWFTIPXASDNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromo-4-chlorophenoxy)piperidine hydrochloride
• IUPAC Traditional name: 3-(2-bromo-4-chlorophenoxy)piperidine hydrochloride
• Synonyms: 3-(2-Bromo-4-chlorophenoxy)piperidine hydrochloride

Database IDs

• MDL Number: MFCD13561108
• PubChem SID: 162051997
• PubChem CID: 56831094

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.1284667
• LogD (pH = 7.4): 1.2812222
• Log P: 3.289533
• Molar Refractivity: 64.8844 cm^3
• Polarizability: 25.698345 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false