2-(chloromethyl)-3-methylpyridine hydrochloride

• ChemBase ID: 246581
• Molecular Formular: C7H9Cl2N
• Molecular Mass: 178.05906
• Monoisotopic Mass: 177.01120465
• SMILES: n1c(c(C)ccc1)CCl.Cl
• Canonical SMILES: ClCc1ncccc1C.Cl
• InChI: InChI=1S/C7H8ClN.ClH/c1-6-3-2-4-9-7(6)5-8;/h2-4H,5H2,1H3;1H
• InChIKey: DCKALIKGFDMDHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4370-22-3
• MDL Number: MFCD07781109
• PubChem SID: 164302491
• PubChem CID: 13058683

CALCULATED PROPERTIES

• 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
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 1.656

Product Information

• Purity: 95%; 95+%; 98%