3,5-dichloro-2-(chloromethyl)pyridine

• ChemBase ID: 247596
• Molecular Formular: C6H4Cl3N
• Molecular Mass: 196.46166
• Monoisotopic Mass: 194.94093217
• SMILES: n1c(c(cc(c1)Cl)Cl)CCl
• Canonical SMILES: ClCc1ncc(cc1Cl)Cl
• InChI: InChI=1S/C6H4Cl3N/c7-2-6-5(9)1-4(8)3-10-6/h1,3H,2H2
• InChIKey: GKDLDSNZQXBKQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-2-(chloromethyl)pyridine
• IUPAC Traditional name: 3,5-dichloro-2-(chloromethyl)pyridine
• Synonyms: 3,5-dichloro-2-(chloromethyl)pyridine; Pyridine, 3,5-dichloro-2-(chloromethyl)-

Database IDs

• CAS Number: 1076197-56-2
• MDL Number: MFCD11558921
• PubChem SID: 164303506
• PubChem CID: 21698440

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6323726
• LogD (pH = 7.4): 2.6323767
• Log P: 2.6323767
• Molar Refractivity: 42.8554 cm^3
• Polarizability: 16.992859 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.746

Product Information

• Purity: 95%; 97%; 98%