5-(chloromethyl)-2-ethoxypyridine

• ChemBase ID: 802138
• Molecular Formular: C8H10ClNO
• Molecular Mass: 171.6241
• Monoisotopic Mass: 171.04509163
• SMILES: n1c(ccc(c1)CCl)OCC
• Canonical SMILES: CCOc1ccc(cn1)CCl
• InChI: InChI=1S/C8H10ClNO/c1-2-11-8-4-3-7(5-9)6-10-8/h3-4,6H,2,5H2,1H3
• InChIKey: AVPYKWBMFYRNSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-2-ethoxypyridine
• IUPAC Traditional name: 5-(chloromethyl)-2-ethoxypyridine
• Synonyms: 5-(CHLOROMETHYL)-2-ETHOXYPYRIDINE

Database IDs

• CAS Number: 101990-71-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1358902
• LogD (pH = 7.4): 2.136403
• Log P: 2.1364098
• Molar Refractivity: 45.2933 cm^3
• Polarizability: 17.461426 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%