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

• ChemBase ID: 47179
• Molecular Formular: C12H15Cl4NO
• Molecular Mass: 331.0656
• Monoisotopic Mass: 328.99077483
• SMILES: c1c(c(cc(c1Cl)Cl)Cl)OCC1CCNCC1.Cl
• Canonical SMILES: Clc1cc(Cl)c(cc1OCC1CCNCC1)Cl.Cl
• InChI: InChI=1S/C12H14Cl3NO.ClH/c13-9-5-11(15)12(6-10(9)14)17-7-8-1-3-16-4-2-8;/h5-6,8,16H,1-4,7H2;1H
• InChIKey: BDNYFZRCPKVKDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4,5-trichlorophenoxymethyl)piperidine hydrochloride
• IUPAC Traditional name: 4-(2,4,5-trichlorophenoxymethyl)piperidine hydrochloride
• Synonyms: 4-[(2,4,5-Trichlorophenoxy)methyl]piperidine hydrochloride

Database IDs

• MDL Number: MFCD13561060
• PubChem SID: 162051942
• PubChem CID: 56831055

CALCULATED PROPERTIES

• Molar Refractivity: 71.91 cm^3
• Polarizability: 28.55978 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.50064665
• LogD (pH = 7.4): 0.96141744
• Log P: 3.7320676

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false