2-(chloromethyl)-5-methylpyridine hydrochloride

• ChemBase ID: 241255
• Molecular Formular: C7H9Cl2N
• Molecular Mass: 178.05906
• Monoisotopic Mass: 177.01120465
• SMILES: n1c(ccc(c1)C)CCl.Cl
• Canonical SMILES: ClCc1ccc(cn1)C.Cl
• InChI: InChI=1S/C7H8ClN.ClH/c1-6-2-3-7(4-8)9-5-6;/h2-3,5H,4H2,1H3;1H
• InChIKey: OXXWQLSFICBOMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-5-methylpyridine hydrochloride
• IUPAC Traditional name: 2-(chloromethyl)-5-methylpyridine hydrochloride
• Synonyms: 2-(chloromethyl)-5-methylpyridine hydrochloride

Database IDs

• MDL Number: MFCD18253390
• PubChem SID: 164297165
• PubChem CID: 23313795

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8826885
• LogD (pH = 7.4): 1.9369673
• Log P: 1.9377087
• Molar Refractivity: 38.287 cm^3
• Polarizability: 14.849396 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 1.706

Product Information

• Purity: 95%