2-benzylpiperidine

• ChemBase ID: 34132
• Molecular Formular: C12H17N
• Molecular Mass: 175.27008
• Monoisotopic Mass: 175.13609955
• SMILES: C1CNC(CC1)Cc1ccccc1
• Canonical SMILES: C1CCC(NC1)Cc1ccccc1
• InChI: InChI=1S/C12H17N/c1-2-6-11(7-3-1)10-12-8-4-5-9-13-12/h1-3,6-7,12-13H,4-5,8-10H2
• InChIKey: ITXCORRITGNIHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzylpiperidine
• IUPAC Traditional name: 2-benzylpiperidine
• Synonyms: 2-Benzylpiperidine

Database IDs

• CAS Number: 32838-55-4
• MDL Number: MFCD01701452
• PubChem SID: 160997439
• PubChem CID: 118004

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.4957095
• LogD (pH = 7.4): 0.08621588
• Log P: 2.730389
• Molar Refractivity: 55.8732 cm^3
• Polarizability: 22.159319 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.022

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%