1-(4-bromophenyl)piperidine

• ChemBase ID: 77171
• Molecular Formular: C11H14BrN
• Molecular Mass: 240.13956
• Monoisotopic Mass: 239.03096145
• SMILES: N1(c2ccc(cc2)Br)CCCCC1
• Canonical SMILES: Brc1ccc(cc1)N1CCCCC1
• InChI: InChI=1S/C11H14BrN/c12-10-4-6-11(7-5-10)13-8-2-1-3-9-13/h4-7H,1-3,8-9H2
• InChIKey: OACWQRGNHICZFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)piperidine
• IUPAC Traditional name: 1-(4-bromophenyl)piperidine
• Synonyms: 1-(4-Bromophenyl)piperidine 97%

Database IDs

• CAS Number: 22148-20-5
• MDL Number: MFCD04112533
• PubChem SID: 162042045
• PubChem CID: 7016460

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5594509
• LogD (pH = 7.4): 3.6983163
• Log P: 3.7004085
• Molar Refractivity: 60.2514 cm^3
• Polarizability: 22.657969 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74.5-76.1°C

Safety Information

• Storage Warning: Toxic/Light Sensitive