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

• ChemBase ID: 47235
• Molecular Formular: C11H14BrCl2NO
• Molecular Mass: 327.04496
• Monoisotopic Mass: 324.96358143
• SMILES: c1(c(cc(cc1)Cl)Br)OC1CCNCC1.Cl
• Canonical SMILES: Clc1ccc(c(c1)Br)OC1CCNCC1.Cl
• InChI: InChI=1S/C11H13BrClNO.ClH/c12-10-7-8(13)1-2-11(10)15-9-3-5-14-6-4-9;/h1-2,7,9,14H,3-6H2;1H
• InChIKey: NSPKIDBMKZUYFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561109
• PubChem SID: 162051998
• PubChem CID: 56831095

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3752686
• LogD (pH = 7.4): 0.4690504
• Log P: 2.83213
• Molar Refractivity: 65.1052 cm^3
• Polarizability: 25.698372 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