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

• ChemBase ID: 47171
• Molecular Formular: C11H14BrCl2NO
• Molecular Mass: 327.04496
• Monoisotopic Mass: 324.96358143
• SMILES: c1(c(cc(cc1)Br)Cl)OC1CNCCC1.Cl
• Canonical SMILES: Brc1ccc(c(c1)Cl)OC1CCCNC1.Cl
• InChI: InChI=1S/C11H13BrClNO.ClH/c12-8-3-4-11(10(13)6-8)15-9-2-1-5-14-7-9;/h3-4,6,9,14H,1-2,5,7H2;1H
• InChIKey: FYHCQXIEBIMQHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561052
• PubChem SID: 162051934
• PubChem CID: 56831048

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.12918974
• LogD (pH = 7.4): 1.2851741
• Log P: 3.289533
• Molar Refractivity: 64.8844 cm^3
• Polarizability: 25.71609 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