4-(2,5-dichlorophenoxymethyl)piperidine

• ChemBase ID: 20762
• Molecular Formular: C12H15Cl2NO
• Molecular Mass: 260.1596
• Monoisotopic Mass: 259.05306947
• SMILES: c1(cc(ccc1Cl)Cl)OCC1CCNCC1
• Canonical SMILES: Clc1ccc(cc1OCC1CCNCC1)Cl
• InChI: InChI=1S/C12H15Cl2NO/c13-10-1-2-11(14)12(7-10)16-8-9-3-5-15-6-4-9/h1-2,7,9,15H,3-6,8H2
• InChIKey: HWNALSNAIOVPMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dichlorophenoxymethyl)piperidine
• IUPAC Traditional name: 4-(2,5-dichlorophenoxymethyl)piperidine
• Synonyms: 4-[(2,5-Dichlorophenoxy)methyl]piperidine

Database IDs

• MDL Number: MFCD08687536
• PubChem SID: 160984069
• PubChem CID: 26191028

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: 26.61671 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false