4-(2,4,5-trichlorophenoxy)piperidine hydrochloride

• ChemBase ID: 47177
• Molecular Formular: C11H13Cl4NO
• Molecular Mass: 317.03902
• Monoisotopic Mass: 314.97512476
• SMILES: c1(cc(c(cc1Cl)Cl)Cl)OC1CCNCC1.Cl
• Canonical SMILES: Clc1cc(Cl)c(cc1OC1CCNCC1)Cl.Cl
• InChI: InChI=1S/C11H12Cl3NO.ClH/c12-8-5-10(14)11(6-9(8)13)16-7-1-3-15-4-2-7;/h5-7,15H,1-4H2;1H
• InChIKey: FNVHYFWGOROEGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4,5-trichlorophenoxy)piperidine hydrochloride
• IUPAC Traditional name: 4-(2,4,5-trichlorophenoxy)piperidine hydrochloride
• Synonyms: 4-(2,4,5-Trichlorophenoxy)piperidine hydrochloride

Database IDs

• MDL Number: MFCD13561058
• PubChem SID: 162051940
• PubChem CID: 53409861

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.06406812
• LogD (pH = 7.4): 0.9083873
• Log P: 3.2714667
• Molar Refractivity: 67.092 cm^3
• Polarizability: 26.731424 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