4-(benzyloxy)-2-(chloromethyl)pyridine

• ChemBase ID: 802155
• Molecular Formular: C13H12ClNO
• Molecular Mass: 233.69348
• Monoisotopic Mass: 233.06074169
• SMILES: n1c(cc(cc1)OCc1ccccc1)CCl
• Canonical SMILES: ClCc1nccc(c1)OCc1ccccc1
• InChI: InChI=1S/C13H12ClNO/c14-9-12-8-13(6-7-15-12)16-10-11-4-2-1-3-5-11/h1-8H,9-10H2
• InChIKey: YXPNGNMGUJXKHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)-2-(chloromethyl)pyridine
• IUPAC Traditional name: 4-(benzyloxy)-2-(chloromethyl)pyridine
• Synonyms: 4-(BENZYLOXY)-2-(CHLOROMETHYL)PYRIDINE

Database IDs

• CAS Number: 100375-81-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.713776
• LogD (pH = 7.4): 2.9860685
• Log P: 2.991089
• Molar Refractivity: 64.3216 cm^3
• Polarizability: 25.187403 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%