4-(chloromethyl)-2-methylpyridine

• ChemBase ID: 310041
• Molecular Formular: C7H8ClN
• Molecular Mass: 141.59812
• Monoisotopic Mass: 141.03452694
• SMILES: n1c(cc(CCl)cc1)C
• Canonical SMILES: ClCc1ccnc(c1)C
• InChI: InChI=1S/C7H8ClN/c1-6-4-7(5-8)2-3-9-6/h2-4H,5H2,1H3
• InChIKey: XDDLZDABUCJCMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 75523-42-1

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0724132
• LogD (pH = 7.4): 1.4654658
• Log P: 1.4741857
• Molar Refractivity: 38.3595 cm^3
• Polarizability: 14.848104 Å^3
• Polar Surface Area: 12.89 Å^2

PROPERTIES

Product Information

• Purity: 98%