2,6-dichloro-3-(chloromethyl)pyridine

• ChemBase ID: 44045
• Molecular Formular: C6H4Cl3N
• Molecular Mass: 196.46166
• Monoisotopic Mass: 194.94093217
• SMILES: n1c(c(ccc1Cl)CCl)Cl
• Canonical SMILES: ClCc1ccc(nc1Cl)Cl
• InChI: InChI=1S/C6H4Cl3N/c7-3-4-1-2-5(8)10-6(4)9/h1-2H,3H2
• InChIKey: CMPPTKONDXHDBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-3-(chloromethyl)pyridine
• IUPAC Traditional name: 2,6-dichloro-3-(chloromethyl)pyridine
• Synonyms: 2,6-Dichloro-3-(chloromethyl)pyridine

Database IDs

• CAS Number: 41789-37-1
• MDL Number: MFCD07368052
• PubChem SID: 162048808
• PubChem CID: 6451791

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.991259
• LogD (pH = 7.4): 2.991259
• Log P: 2.991259
• Molar Refractivity: 45.5002 cm^3
• Polarizability: 17.078754 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 90 °C; 89-90°C

Safety Information

• Storage Condition: Store under N2
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%