2-(chloromethyl)-4-methylpyridine

• ChemBase ID: 807639
• Molecular Formular: C7H8ClN
• Molecular Mass: 141.59812
• Monoisotopic Mass: 141.03452694
• SMILES: n1c(cc(cc1)C)CCl
• Canonical SMILES: Cc1cc(CCl)ncc1
• InChI: InChI=1S/C7H8ClN/c1-6-2-3-9-7(4-6)5-8/h2-4H,5H2,1H3
• InChIKey: MHMJNRKGRRCAFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-4-methylpyridine
• IUPAC Traditional name: 2-(chloromethyl)-4-methylpyridine
• Synonyms: 2-CHLOROMETHYL-4-METHYLPYRIDINE

Database IDs

• CAS Number: 38198-16-2

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8452946
• LogD (pH = 7.4): 1.936403
• Log P: 1.9377087
• Molar Refractivity: 38.287 cm^3
• Polarizability: 14.847885 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%