2-(chloromethyl)-4-methoxypyridine

• ChemBase ID: 307521
• Molecular Formular: C7H8ClNO
• Molecular Mass: 157.59752
• Monoisotopic Mass: 157.02944156
• SMILES: n1c(cc(cc1)OC)CCl
• Canonical SMILES: COc1ccnc(c1)CCl
• InChI: InChI=1S/C7H8ClNO/c1-10-7-2-3-9-6(4-7)5-8/h2-4H,5H2,1H3
• InChIKey: UODFFWGYSJVFCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-4-methoxypyridine
• IUPAC Traditional name: 2-(chloromethyl)-4-methoxypyridine
• Synonyms: 2-(chloromethyl)-4-methoxypyridine

Database IDs

• CAS Number: 99651-28-2
• MDL Number: MFCD07774101

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.95818925
• LogD (pH = 7.4): 1.2607801
• Log P: 1.2666161
• Molar Refractivity: 39.709 cm^3
• Polarizability: 15.623847 Å^3
• Polar Surface Area: 22.12 Å^2

PROPERTIES

Product Information

• Purity: 98%