3-(chloromethyl)-4-methylpyridine

• ChemBase ID: 802174
• Molecular Formular: C7H8ClN
• Molecular Mass: 141.59812
• Monoisotopic Mass: 141.03452694
• SMILES: n1cc(c(cc1)C)CCl
• Canonical SMILES: ClCc1cnccc1C
• InChI: InChI=1S/C7H8ClN/c1-6-2-3-9-5-7(6)4-8/h2-3,5H,4H2,1H3
• InChIKey: MAHKASWECDVEMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-4-methylpyridine
• IUPAC Traditional name: 3-(chloromethyl)-4-methylpyridine
• Synonyms: 3-(CHLOROMETHYL)-4-METHYLPYRIDINE

Database IDs

• CAS Number: 45658-41-1

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5491112
• LogD (pH = 7.4): 1.8499151
• Log P: 1.8562368
• Molar Refractivity: 38.8092 cm^3
• Polarizability: 14.846758 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%