1-(3-bromophenyl)piperidine

• ChemBase ID: 101201
• Molecular Formular: C11H14BrN
• Molecular Mass: 240.13956
• Monoisotopic Mass: 239.03096145
• SMILES: N1(c2cc(Br)ccc2)CCCCC1
• Canonical SMILES: Brc1cccc(c1)N1CCCCC1
• InChI: InChI=1S/C11H14BrN/c12-10-5-4-6-11(9-10)13-7-2-1-3-8-13/h4-6,9H,1-3,7-8H2
• InChIKey: PMTXPOLLPCSCBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromophenyl)piperidine
• IUPAC Traditional name: 1-(3-bromophenyl)piperidine
• Synonyms: 1-(3-bromophenyl)piperidine

Database IDs

• CAS Number: 84964-24-9
• MDL Number: MFCD04108532
• PubChem SID: 162087256
• PubChem CID: 4961269

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6982045
• LogD (pH = 7.4): 3.7003806
• Log P: 3.7004085
• Molar Refractivity: 60.2514 cm^3
• Polarizability: 22.658218 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%