3-(chloromethyl)-2-methoxypyridine

• ChemBase ID: 45116
• Molecular Formular: C7H8ClNO
• Molecular Mass: 157.59752
• Monoisotopic Mass: 157.02944156
• SMILES: c1(c(CCl)cccn1)OC
• Canonical SMILES: COc1ncccc1CCl
• InChI: InChI=1S/C7H8ClNO/c1-10-7-6(5-8)3-2-4-9-7/h2-4H,5H2,1H3
• InChIKey: BWCOLJNFJZDWEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-2-methoxypyridine
• IUPAC Traditional name: 3-(chloromethyl)-2-methoxypyridine
• Synonyms: 3-(Chloromethyl)-2-methoxypyridine

Database IDs

• CAS Number: 162046-62-0
• MDL Number: MFCD09880284
• PubChem SID: 162049879
• PubChem CID: 14932945

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7789419
• LogD (pH = 7.4): 1.7795935
• Log P: 1.7796017
• Molar Refractivity: 40.5447 cm^3
• Polarizability: 15.628751 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil
• Hydrophobicity(logP): 2.027

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%; 95%; 98%