2,3-dichloro-4-(chloromethyl)pyridine

• ChemBase ID: 50753
• Molecular Formular: C6H4Cl3N
• Molecular Mass: 196.46166
• Monoisotopic Mass: 194.94093217
• SMILES: c1(c(c(CCl)ccn1)Cl)Cl
• Canonical SMILES: ClCc1ccnc(c1Cl)Cl
• InChI: InChI=1S/C6H4Cl3N/c7-3-4-1-2-10-6(9)5(4)8/h1-2H,3H2
• InChIKey: DPQDIYZEHWAIQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichloro-4-(chloromethyl)pyridine
• IUPAC Traditional name: 2,3-dichloro-4-(chloromethyl)pyridine
• Synonyms: 2,3-Dichloro-4-(chloromethyl)pyridine

Database IDs

• CAS Number: 329794-26-5
• MDL Number: MFCD14581655
• PubChem SID: 162055516
• PubChem CID: 18506850

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7710814
• LogD (pH = 7.4): 2.771082
• Log P: 2.771082
• Molar Refractivity: 44.4389 cm^3
• Polarizability: 17.05898 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43 - 45 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%