2-(chloromethyl)-6-methylpyridine

• ChemBase ID: 70938
• Molecular Formular: C7H8ClN
• Molecular Mass: 141.59812
• Monoisotopic Mass: 141.03452694
• SMILES: c1(cccc(n1)C)CCl
• Canonical SMILES: ClCc1cccc(n1)C
• InChI: InChI=1S/C7H8ClN/c1-6-3-2-4-7(5-8)9-6/h2-4H,5H2,1H3
• InChIKey: PFQYGHGKTNHYRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-6-methylpyridine
• IUPAC Traditional name: 2-(chloromethyl)-6-methylpyridine
• Synonyms: 2-(Chloromethyl)-6-methylpyridine

Database IDs

• CAS Number: 3099-29-4
• MDL Number: MFCD09055262
• PubChem SID: 162036646
• PubChem CID: 76546

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4704834
• LogD (pH = 7.4): 1.5544714
• Log P: 1.5556575
• Molar Refractivity: 37.8373 cm^3
• Polarizability: 14.84967 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%