3-(chloromethyl)-5-methylpyridine

• ChemBase ID: 76860
• Molecular Formular: C7H8ClN
• Molecular Mass: 141.59812
• Monoisotopic Mass: 141.03452694
• SMILES: n1cc(cc(c1)C)CCl
• Canonical SMILES: Cc1cc(CCl)cnc1
• InChI: InChI=1S/C7H8ClN/c1-6-2-7(3-8)5-9-4-6/h2,4-5H,3H2,1H3
• InChIKey: DZZYVVUYEDSKBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-5-methylpyridine
• IUPAC Traditional name: 3-(chloromethyl)-5-methylpyridine
• Synonyms: 3-(Chloromethyl)-5-methylpyridine

Database IDs

• CAS Number: 1007089-84-0
• MDL Number: MFCD09998368
• PubChem SID: 162041762
• PubChem CID: 11962782

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6626623
• LogD (pH = 7.4): 1.8529687
• Log P: 1.8562368
• Molar Refractivity: 38.8092 cm^3
• Polarizability: 14.848128 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%