4-(4-bromophenoxy)piperidine hydrochloride

• ChemBase ID: 47233
• Molecular Formular: C11H15BrClNO
• Molecular Mass: 292.5999
• Monoisotopic Mass: 291.00255379
• SMILES: N1CCC(Oc2ccc(Br)cc2)CC1.Cl
• Canonical SMILES: Brc1ccc(cc1)OC1CCNCC1.Cl
• InChI: InChI=1S/C11H14BrNO.ClH/c12-9-1-3-10(4-2-9)14-11-5-7-13-8-6-11;/h1-4,11,13H,5-8H2;1H
• InChIKey: IOPDEOBAKDCJMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromophenoxy)piperidine hydrochloride
• IUPAC Traditional name: 4-(4-bromophenoxy)piperidine hydrochloride
• Synonyms: 4-(4-Bromophenoxy)piperidine hydrochloride

Database IDs

• CAS Number: 63843-58-3
• MDL Number: MFCD08059305
• PubChem SID: 162051996
• PubChem CID: 21428699

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9793133
• LogD (pH = 7.4): -0.13499475
• Log P: 2.2280853
• Molar Refractivity: 60.3004 cm^3
• Polarizability: 23.749199 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