3-[2-(chloromethyl)phenoxy]pyridine hydrochloride

• ChemBase ID: 265246
• Molecular Formular: C12H11Cl2NO
• Molecular Mass: 256.12784
• Monoisotopic Mass: 255.02176934
• SMILES: c1(Oc2cnccc2)c(CCl)cccc1.Cl
• Canonical SMILES: ClCc1ccccc1Oc1cccnc1.Cl
• InChI: InChI=1S/C12H10ClNO.ClH/c13-8-10-4-1-2-6-12(10)15-11-5-3-7-14-9-11;/h1-7,9H,8H2;1H
• InChIKey: SJCJXSGYCIEPRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(chloromethyl)phenoxy]pyridine hydrochloride
• IUPAC Traditional name: 3-[2-(chloromethyl)phenoxy]pyridine hydrochloride
• Synonyms: 3-[2-(chloromethyl)phenoxy]pyridine hydrochloride

Database IDs

• MDL Number: MFCD14705713
• PubChem SID: 164321156
• PubChem CID: 47002360

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7959669
• LogD (pH = 7.4): 2.842468
• Log P: 2.8431027
• Molar Refractivity: 60.0088 cm^3
• Polarizability: 23.40898 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 3.305

Product Information

• Purity: 95%