2-[4-(chloromethyl)phenoxymethyl]pyridine hydrochloride

• ChemBase ID: 263129
• Molecular Formular: C13H13Cl2NO
• Molecular Mass: 270.15442
• Monoisotopic Mass: 269.0374194
• SMILES: n1c(COc2ccc(cc2)CCl)cccc1.Cl
• Canonical SMILES: ClCc1ccc(cc1)OCc1ccccn1.Cl
• InChI: InChI=1S/C13H12ClNO.ClH/c14-9-11-4-6-13(7-5-11)16-10-12-3-1-2-8-15-12;/h1-8H,9-10H2;1H
• InChIKey: KXVWPYTVMZOAKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(chloromethyl)phenoxymethyl]pyridine hydrochloride
• IUPAC Traditional name: 2-[4-(chloromethyl)phenoxymethyl]pyridine hydrochloride
• Synonyms: 2-[4-(chloromethyl)phenoxymethyl]pyridine hydrochloride

Database IDs

• MDL Number: MFCD13195982
• PubChem SID: 164319039
• PubChem CID: 45792250

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9832146
• LogD (pH = 7.4): 2.9909892
• Log P: 2.991089
• Molar Refractivity: 64.3216 cm^3
• Polarizability: 25.188509 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.894

Product Information

• Purity: 95%