4-(chloromethyl)-3-methoxypyridine

• ChemBase ID: 814959
• Molecular Formular: C7H8ClNO
• Molecular Mass: 157.59752
• Monoisotopic Mass: 157.02944156
• SMILES: n1cc(c(cc1)CCl)OC
• Canonical SMILES: COc1cnccc1CCl
• InChI: InChI=1S/C7H8ClNO/c1-10-7-5-9-3-2-6(7)4-8/h2-3,5H,4H2,1H3
• InChIKey: PANZDSXMPCOVLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 763043-85-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.126083
• LogD (pH = 7.4): 1.1843351
• Log P: 1.1851442
• Molar Refractivity: 40.2312 cm^3
• Polarizability: 15.625767 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%