2-(chloromethyl)-3-methylpyridine

• ChemBase ID: 306554
• Molecular Formular: C7H8ClN
• Molecular Mass: 141.59812
• Monoisotopic Mass: 141.03452694
• SMILES: n1c(c(C)ccc1)CCl
• Canonical SMILES: ClCc1ncccc1C
• InChI: InChI=1S/C7H8ClN/c1-6-3-2-4-9-7(6)5-8/h2-4H,5H2,1H3
• InChIKey: YRQHBXNPVQOISM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4377-43-9
• MDL Number: MFCD08669778

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8806345
• LogD (pH = 7.4): 1.9369377
• Log P: 1.9377087
• Molar Refractivity: 38.287 cm^3
• Polarizability: 14.849645 Å^3
• Polar Surface Area: 12.89 Å^2

PROPERTIES

Product Information

• Purity: 98%