2-(benzyloxy)-5-(chloromethyl)pyridine

• ChemBase ID: 244218
• Molecular Formular: C13H12ClNO
• Molecular Mass: 233.69348
• Monoisotopic Mass: 233.06074169
• SMILES: n1c(OCc2ccccc2)ccc(c1)CCl
• Canonical SMILES: ClCc1ccc(nc1)OCc1ccccc1
• InChI: InChI=1S/C13H12ClNO/c14-8-12-6-7-13(15-9-12)16-10-11-4-2-1-3-5-11/h1-7,9H,8,10H2
• InChIKey: JGDILQQBHGZXEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)-5-(chloromethyl)pyridine
• IUPAC Traditional name: 2-(benzyloxy)-5-(chloromethyl)pyridine
• Synonyms: 2-(benzyloxy)-5-(chloromethyl)pyridine

Database IDs

• CAS Number: 202595-67-3
• MDL Number: MFCD10697562
• PubChem SID: 164300128
• PubChem CID: 22009600

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5036159
• LogD (pH = 7.4): 3.504069
• Log P: 3.5040748
• Molar Refractivity: 65.1573 cm^3
• Polarizability: 25.192339 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44 - 46°C
• Hydrophobicity(logP): 3.395

Product Information

• Purity: 95%; 98%