5-chloro-2-(chloromethyl)pyridine hydrochloride

• ChemBase ID: 89825
• Molecular Formular: C6H6Cl3N
• Molecular Mass: 198.47754
• Monoisotopic Mass: 196.95658224
• SMILES: n1cc(ccc1CCl)Cl.Cl
• Canonical SMILES: ClCc1ccc(cn1)Cl.Cl
• InChI: InChI=1S/C6H5Cl2N.ClH/c7-3-6-2-1-5(8)4-9-6;/h1-2,4H,3H2;1H
• InChIKey: MABOHZPAWTVABD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(chloromethyl)pyridine hydrochloride
• IUPAC Traditional name: 5-chloro-2-(chloromethyl)pyridine hydrochloride
• Synonyms: alpha,5-Dichloro-2-picoline hydrochloride; 5-Chloro-2-(chloromethyl)pyridine hydrochloride

Database IDs

• MDL Number: MFCD20921510
• PubChem SID: 162104719
• PubChem CID: 71300071

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0280643
• LogD (pH = 7.4): 2.0283287
• Log P: 2.028332
• Molar Refractivity: 38.0506 cm^3
• Polarizability: 15.019006 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 2.004

Safety Information

• Storage Warning: Harmful/Irritant/Corrosive/Store under Argon

Product Information

• Purity: 95%