4-[(4-chlorophenyl)methyl]piperidine

• ChemBase ID: 25051
• Molecular Formular: C12H16ClN
• Molecular Mass: 209.71514
• Monoisotopic Mass: 209.0971272
• SMILES: N1CCC(Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: Clc1ccc(cc1)CC1CCNCC1
• InChI: InChI=1S/C12H16ClN/c13-12-3-1-10(2-4-12)9-11-5-7-14-8-6-11/h1-4,11,14H,5-9H2
• InChIKey: VPESQEWIPDEGSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-chlorophenyl)methyl]piperidine
• IUPAC Traditional name: 4-[(4-chlorophenyl)methyl]piperidine
• Synonyms: 4-(4-Chlorobenzyl)piperidine hydrochloride; 4-(4-CHLOROBENZYL)-PIPERIDINE

Database IDs

• CAS Number: 36938-76-8
• MDL Number: MFCD03840138
• PubChem SID: 160988358
• PubChem CID: 3732780

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.1046422
• LogD (pH = 7.4): 0.35226768
• Log P: 3.126924
• Molar Refractivity: 60.8848 cm^3
• Polarizability: 23.960787 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%