4-[3-(chloromethyl)phenyl]piperidine hydrochloride

• ChemBase ID: 800420
• Molecular Formular: C12H17Cl2N
• Molecular Mass: 246.17608
• Monoisotopic Mass: 245.07380491
• SMILES: Cl.C1(CCNCC1)c1cc(ccc1)CCl
• Canonical SMILES: ClCc1cccc(c1)C1CCNCC1.Cl
• InChI: InChI=1S/C12H16ClN.ClH/c13-9-10-2-1-3-12(8-10)11-4-6-14-7-5-11;/h1-3,8,11,14H,4-7,9H2;1H
• InChIKey: IJBYSIFINWXVJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(chloromethyl)phenyl]piperidine hydrochloride
• IUPAC Traditional name: 4-[3-(chloromethyl)phenyl]piperidine hydrochloride
• Synonyms: 4-(3-(chloromethyl)phenyl)piperidine hydrochloride

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.55630624
• LogD (pH = 7.4): 0.101742186
• Log P: 2.6655529
• Molar Refractivity: 61.3459 cm^3
• Polarizability: 23.912897 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%