3-(2,3-dichlorophenoxy)piperidine

• ChemBase ID: 20847
• Molecular Formular: C11H13Cl2NO
• Molecular Mass: 246.13302
• Monoisotopic Mass: 245.0374194
• SMILES: c1(c(OC2CNCCC2)cccc1Cl)Cl
• Canonical SMILES: Clc1cccc(c1Cl)OC1CCCNC1
• InChI: InChI=1S/C11H13Cl2NO/c12-9-4-1-5-10(11(9)13)15-8-3-2-6-14-7-8/h1,4-5,8,14H,2-3,6-7H2
• InChIKey: MZYHMWFKZMEGRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dichlorophenoxy)piperidine
• IUPAC Traditional name: 3-(2,3-dichlorophenoxy)piperidine
• Synonyms: 3-(2,3-Dichlorophenoxy)piperidine

Database IDs

• MDL Number: MFCD08687538
• PubChem SID: 160984154
• PubChem CID: 45075384

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.034288302
• LogD (pH = 7.4): 1.1271198
• Log P: 3.124825
• Molar Refractivity: 62.0664 cm^3
• Polarizability: 24.813892 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