4-(3,5-dichlorophenoxymethyl)piperidine

• ChemBase ID: 279176
• Molecular Formular: C12H15Cl2NO
• Molecular Mass: 260.1596
• Monoisotopic Mass: 259.05306947
• SMILES: c1(cc(cc(c1)Cl)Cl)OCC1CCNCC1
• Canonical SMILES: Clc1cc(OCC2CCNCC2)cc(c1)Cl
• InChI: InChI=1S/C12H15Cl2NO/c13-10-5-11(14)7-12(6-10)16-8-9-1-3-15-4-2-9/h5-7,9,15H,1-4,8H2
• InChIKey: DBPQWIFFINOCKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dichlorophenoxymethyl)piperidine
• IUPAC Traditional name: 4-(3,5-dichlorophenoxymethyl)piperidine
• Synonyms: 4-(3,5-dichlorophenoxymethyl)piperidine

Database IDs

• MDL Number: MFCD10022918
• PubChem SID: 164335086
• PubChem CID: 28750178

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.10339803
• LogD (pH = 7.4): 0.35737276
• Log P: 3.128023
• Molar Refractivity: 67.1052 cm^3
• Polarizability: 26.605646 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 3.907

Product Information

• Purity: 95%