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

• ChemBase ID: 76314
• Molecular Formular: C12H16Cl3N
• Molecular Mass: 280.62114
• Monoisotopic Mass: 279.03483256
• SMILES: N1CCC(Cc2ccc(c(c2)Cl)Cl)CC1.Cl
• Canonical SMILES: Clc1ccc(cc1Cl)CC1CCNCC1.Cl
• InChI: InChI=1S/C12H15Cl2N.ClH/c13-11-2-1-10(8-12(11)14)7-9-3-5-15-6-4-9;/h1-2,8-9,15H,3-7H2;1H
• InChIKey: QMXPLRLXVBJVNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 220772-32-7
• MDL Number: MFCD03840139
• PubChem SID: 162041220
• PubChem CID: 17039568

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%