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

• ChemBase ID: 47412
• Molecular Formular: C11H14Cl2N2O3
• Molecular Mass: 293.14646
• Monoisotopic Mass: 292.03814768
• SMILES: [N+](=O)(c1cc(c(OC2CCNCC2)cc1)Cl)[O-].Cl
• Canonical SMILES: Clc1cc(ccc1OC1CCNCC1)[N+](=O)[O-].Cl
• InChI: InChI=1S/C11H13ClN2O3.ClH/c12-10-7-8(14(15)16)1-2-11(10)17-9-3-5-13-6-4-9;/h1-2,7,9,13H,3-6H2;1H
• InChIKey: GVXXPVSVLGSBKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561270
• PubChem SID: 162052175
• PubChem CID: 56831285

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2040371
• LogD (pH = 7.4): -0.35971788
• Log P: 2.0033617
• Molar Refractivity: 64.8071 cm^3
• Polarizability: 24.829365 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