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

• ChemBase ID: 43791
• Molecular Formular: C13H11Cl2NO
• Molecular Mass: 268.13854
• Monoisotopic Mass: 267.02176934
• SMILES: c1(c(cc(nc1)CCl)Cl)OCc1ccccc1
• Canonical SMILES: ClCc1ncc(c(c1)Cl)OCc1ccccc1
• InChI: InChI=1S/C13H11Cl2NO/c14-7-11-6-12(15)13(8-16-11)17-9-10-4-2-1-3-5-10/h1-6,8H,7,9H2
• InChIKey: HKZQPUHZXRZWHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzyloxy)-4-chloro-2-(chloromethyl)pyridine
• IUPAC Traditional name: 5-(benzyloxy)-4-chloro-2-(chloromethyl)pyridine
• Synonyms: 5-(Benzyloxy)-4-chloro-2-(chloromethyl)pyridine

Database IDs

• CAS Number: 62811-98-7
• MDL Number: MFCD12498698
• PubChem SID: 162048554
• PubChem CID: 45588285

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5939198
• LogD (pH = 7.4): 3.5951185
• Log P: 3.5951338
• Molar Refractivity: 69.1264 cm^3
• Polarizability: 27.09781 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84 °C; 82-84°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%