2,6-dichloro-4-(chloromethyl)pyridine

• ChemBase ID: 66039
• Molecular Formular: C6H4Cl3N
• Molecular Mass: 196.46166
• Monoisotopic Mass: 194.94093217
• SMILES: n1c(cc(cc1Cl)CCl)Cl
• Canonical SMILES: ClCc1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C6H4Cl3N/c7-3-4-1-5(8)10-6(9)2-4/h1-2H,3H2
• InChIKey: UYBVOPLURVHJOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-4-(chloromethyl)pyridine
• IUPAC Traditional name: 2,6-dichloro-4-(chloromethyl)pyridine
• Synonyms: 2,6-Dichloro-4-(chloromethyl)pyridine

Database IDs

• CAS Number: 101990-72-1
• MDL Number: MFCD03783562
• PubChem SID: 162031778
• PubChem CID: 2794626

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: 17.075588 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: LMS °C
• Hydrophobicity(logP): 2.746

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 98%