3-phenylpiperidine

• ChemBase ID: 11557
• Molecular Formular: C11H15N
• Molecular Mass: 161.2435
• Monoisotopic Mass: 161.12044949
• SMILES: N1CC(c2ccccc2)CCC1
• Canonical SMILES: C1CCC(CN1)c1ccccc1
• InChI: InChI=1S/C11H15N/c1-2-5-10(6-3-1)11-7-4-8-12-9-11/h1-3,5-6,11-12H,4,7-9H2
• InChIKey: NZYBILDYPCVNMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylpiperidine
• IUPAC Traditional name: 3-phenyl-piperidine
• Synonyms: 3-Phenylpiperidine; (Piperidin-3-yl)benzene

Database IDs

• CAS Number: 1008-88-4; 3973-62-4
• MDL Number: MFCD00804860
• PubChem SID: 160974864
• PubChem CID: 107207

CALCULATED PROPERTIES

• Log P: 2.1562645
• Molar Refractivity: 51.402 cm^3
• Polarizability: 20.311394 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0659345
• LogD (pH = 7.4): -0.41349286

PROPERTIES

Physical Property

• Melting Point: 14.5°C
• Boiling Point: 114°C/8mm; 263°C
• Density: 0.967

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%