3-(2-chloro-4-nitrophenoxy)piperidine hydrochloride

• ChemBase ID: 47411
• Molecular Formular: C11H14Cl2N2O3
• Molecular Mass: 293.14646
• Monoisotopic Mass: 292.03814768
• SMILES: [N+](=O)(c1cc(c(OC2CNCCC2)cc1)Cl)[O-].Cl
• Canonical SMILES: Clc1cc(ccc1OC1CCCNC1)[N+](=O)[O-].Cl
• InChI: InChI=1S/C11H13ClN2O3.ClH/c12-10-6-8(14(15)16)3-4-11(10)17-9-2-1-5-13-7-9;/h3-4,6,9,13H,1-2,5,7H2;1H
• InChIKey: YKHQORYRMODTNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloro-4-nitrophenoxy)piperidine hydrochloride
• IUPAC Traditional name: 3-(2-chloro-4-nitrophenoxy)piperidine hydrochloride
• Synonyms: 3-(2-Chloro-4-nitrophenoxy)piperidine hydrochloride

Database IDs

• MDL Number: MFCD13561269
• PubChem SID: 162052174
• PubChem CID: 56831283

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6921424
• LogD (pH = 7.4): 0.49540052
• Log P: 2.4607646
• Molar Refractivity: 64.5863 cm^3
• Polarizability: 24.82934 Å^3
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false