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

• ChemBase ID: 263125
• Molecular Formular: C13H13Cl2NO
• Molecular Mass: 270.15442
• Monoisotopic Mass: 269.0374194
• SMILES: n1ccc(COc2ccc(cc2)CCl)cc1.Cl
• Canonical SMILES: ClCc1ccc(cc1)OCc1ccncc1.Cl
• InChI: InChI=1S/C13H12ClNO.ClH/c14-9-11-1-3-13(4-2-11)16-10-12-5-7-15-8-6-12;/h1-8H,9-10H2;1H
• InChIKey: XDZNWYUHKJZBBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13195979
• PubChem SID: 164319035
• PubChem CID: 45792248

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8053443
• LogD (pH = 7.4): 2.908089
• Log P: 2.9096174
• Molar Refractivity: 64.8438 cm^3
• Polarizability: 25.187113 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%