3-(3,4-dichlorophenoxy)piperidine

• ChemBase ID: 20868
• Molecular Formular: C11H13Cl2NO
• Molecular Mass: 246.13302
• Monoisotopic Mass: 245.0374194
• SMILES: c1(cc(OC2CNCCC2)ccc1Cl)Cl
• Canonical SMILES: Clc1ccc(cc1Cl)OC1CCCNC1
• InChI: InChI=1S/C11H13Cl2NO/c12-10-4-3-8(6-11(10)13)15-9-2-1-5-14-7-9/h3-4,6,9,14H,1-2,5,7H2
• InChIKey: AAUULHFULVCBOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dichlorophenoxy)piperidine
• IUPAC Traditional name: 3-(3,4-dichlorophenoxy)piperidine
• Synonyms: 3-(3,4-Dichlorophenoxy)piperidine

Database IDs

• MDL Number: MFCD08687541
• PubChem SID: 160984175
• PubChem CID: 45075402

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.0404744
• LogD (pH = 7.4): 1.0927525
• Log P: 3.124825
• Molar Refractivity: 62.0664 cm^3
• Polarizability: 24.789656 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false