4-(2-bromo-4-methylphenoxy)piperidine

• ChemBase ID: 20940
• Molecular Formular: C12H16BrNO
• Molecular Mass: 270.16554
• Monoisotopic Mass: 269.04152614
• SMILES: c1(c(cc(cc1)C)Br)OC1CCNCC1
• Canonical SMILES: Cc1ccc(c(c1)Br)OC1CCNCC1
• InChI: InChI=1S/C12H16BrNO/c1-9-2-3-12(11(13)8-9)15-10-4-6-14-7-5-10/h2-3,8,10,14H,4-7H2,1H3
• InChIKey: JUMILGKCGVTNOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08687030
• PubChem SID: 160984247
• PubChem CID: 26191684

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.4658919
• LogD (pH = 7.4): 0.37842712
• Log P: 2.7415068
• Molar Refractivity: 65.3416 cm^3
• Polarizability: 25.508936 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