3-(chloromethyl)-4-methoxypyridine

• ChemBase ID: 813882
• Molecular Formular: C7H8ClNO
• Molecular Mass: 157.59752
• Monoisotopic Mass: 157.02944156
• SMILES: n1cc(c(cc1)OC)CCl
• Canonical SMILES: COc1ccncc1CCl
• InChI: InChI=1S/C7H8ClNO/c1-10-7-2-3-9-5-6(7)4-8/h2-3,5H,4H2,1H3
• InChIKey: DVLWRRDACHRIHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-4-methoxypyridine
• IUPAC Traditional name: 3-(chloromethyl)-4-methoxypyridine
• Synonyms: 3-(chloromethyl)-4-methoxypyridine

Database IDs

• CAS Number: 1196151-71-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5567542
• LogD (pH = 7.4): 1.1578064
• Log P: 1.1851442
• Molar Refractivity: 40.2312 cm^3
• Polarizability: 15.622765 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%