4-[(3,4-dichlorophenyl)methyl]piperidine

• ChemBase ID: 804669
• Molecular Formular: C12H15Cl2N
• Molecular Mass: 244.1602
• Monoisotopic Mass: 243.05815485
• SMILES: C1(CCNCC1)Cc1cc(c(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1Cl)CC1CCNCC1
• InChI: InChI=1S/C12H15Cl2N/c13-11-2-1-10(8-12(11)14)7-9-3-5-15-6-4-9/h1-2,8-9,15H,3-7H2
• InChIKey: JROWTKYJKHIRGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3,4-dichlorophenyl)methyl]piperidine
• IUPAC Traditional name: 4-[(3,4-dichlorophenyl)methyl]piperidine
• Synonyms: 4-(3,4-DICHLOROBENZYL)-PIPERIDINE

Database IDs

• CAS Number: 220772-32-7

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.4994025
• LogD (pH = 7.4): 0.95631236
• Log P: 3.7309687
• Molar Refractivity: 65.6896 cm^3
• Polarizability: 25.852747 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%