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

• ChemBase ID: 51711
• Molecular Formular: C6H4Cl3N
• Molecular Mass: 196.46166
• Monoisotopic Mass: 194.94093217
• SMILES: c1(c(ccc(n1)Cl)Cl)CCl
• Canonical SMILES: ClCc1nc(Cl)ccc1Cl
• InChI: InChI=1S/C6H4Cl3N/c7-3-5-4(8)1-2-6(9)10-5/h1-2H,3H2
• InChIKey: POFJYFSYZFACOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 58803-95-5
• MDL Number: MFCD15528719
• PubChem SID: 162056474
• PubChem CID: 20366174

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8525538
• LogD (pH = 7.4): 2.8525538
• Log P: 2.8525538
• Molar Refractivity: 43.9167 cm^3
• Polarizability: 17.030642 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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%