3-[4-(chloromethyl)phenoxymethyl]pyridine hydrochloride

• ChemBase ID: 263036
• Molecular Formular: C13H13Cl2NO
• Molecular Mass: 270.15442
• Monoisotopic Mass: 269.0374194
• SMILES: n1cc(COc2ccc(cc2)CCl)ccc1.Cl
• Canonical SMILES: ClCc1ccc(cc1)OCc1cccnc1.Cl
• InChI: InChI=1S/C13H12ClNO.ClH/c14-8-11-3-5-13(6-4-11)16-10-12-2-1-7-15-9-12;/h1-7,9H,8,10H2;1H
• InChIKey: KYILXRGRMUKIMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(chloromethyl)phenoxymethyl]pyridine hydrochloride
• IUPAC Traditional name: 3-[4-(chloromethyl)phenoxymethyl]pyridine hydrochloride
• Synonyms: 3-[4-(chloromethyl)phenoxymethyl]pyridine hydrochloride

Database IDs

• MDL Number: MFCD13195949
• PubChem SID: 164318946
• PubChem CID: 45792224

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8498793
• LogD (pH = 7.4): 2.908798
• Log P: 2.9096174
• Molar Refractivity: 64.8438 cm^3
• Polarizability: 25.18744 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 2.894

Product Information

• Purity: 95%