3-(chloromethyl)-4-methylpyridine hydrochloride

• ChemBase ID: 241059
• Molecular Formular: C7H9Cl2N
• Molecular Mass: 178.05906
• Monoisotopic Mass: 177.01120465
• SMILES: c1(c(ccnc1)C)CCl.Cl
• Canonical SMILES: ClCc1cnccc1C.Cl
• InChI: InChI=1S/C7H8ClN.ClH/c1-6-2-3-9-5-7(6)4-8;/h2-3,5H,4H2,1H3;1H
• InChIKey: NTKDYGICAXWRLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-4-methylpyridine hydrochloride
• IUPAC Traditional name: 3-(chloromethyl)-4-methylpyridine hydrochloride
• Synonyms: 3-(chloromethyl)-4-methylpyridine hydrochloride

Database IDs

• MDL Number: MFCD18384706
• PubChem SID: 164296969
• PubChem CID: 14337884

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5491112
• LogD (pH = 7.4): 1.8499151
• Log P: 1.8562368
• Molar Refractivity: 38.8092 cm^3
• Polarizability: 14.846758 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 1.656

Product Information

• Purity: 95%