3-chloro-4-(chloromethyl)pyridine hydrochloride

• ChemBase ID: 283119
• Molecular Formular: C6H6Cl3N
• Molecular Mass: 198.47754
• Monoisotopic Mass: 196.95658224
• SMILES: c1(c(Cl)cncc1)CCl.Cl
• Canonical SMILES: ClCc1ccncc1Cl.Cl
• InChI: InChI=1S/C6H5Cl2N.ClH/c7-3-5-1-2-9-4-6(5)8;/h1-2,4H,3H2;1H
• InChIKey: XYVWVUNTXKILDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20441743
• PubChem SID: 180668650
• PubChem CID: 23035049

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9447657
• LogD (pH = 7.4): 1.9468337
• Log P: 1.9468602
• Molar Refractivity: 38.5728 cm^3
• Polarizability: 15.021437 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 2.004

Product Information

• Purity: 95%