4-(3-bromophenyl)piperidine

• ChemBase ID: 293715
• Molecular Formular: C11H14BrN
• Molecular Mass: 240.13956
• Monoisotopic Mass: 239.03096145
• SMILES: Brc1cc(C2CCNCC2)ccc1
• Canonical SMILES: Brc1cccc(c1)C1CCNCC1
• InChI: InChI=1S/C11H14BrN/c12-11-3-1-2-10(8-11)9-4-6-13-7-5-9/h1-3,8-9,13H,4-7H2
• InChIKey: LWJZRMBBOWCPMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-bromophenyl)piperidine
• IUPAC Traditional name: 4-(3-bromophenyl)piperidine
• Synonyms: 4-(3-Bromophenyl)piperidine; 4-(3-Bromo-phenyl)-piperidine

Database IDs

• CAS Number: 351534-36-6
• PubChem SID: 180679246
• PubChem CID: 21495201

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.3743915
• LogD (pH = 7.4): 0.29022565
• Log P: 2.8470633
• Molar Refractivity: 59.1018 cm^3
• Polarizability: 22.951708 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%