2-chloro-4-(chloromethyl)pyridine

• ChemBase ID: 53927
• Molecular Formular: C6H5Cl2N
• Molecular Mass: 162.0166
• Monoisotopic Mass: 160.97990453
• SMILES: c1cnc(cc1CCl)Cl
• Canonical SMILES: ClCc1ccnc(c1)Cl
• InChI: InChI=1S/C6H5Cl2N/c7-4-5-1-2-9-6(8)3-5/h1-3H,4H2
• InChIKey: QELZCGMVHLQNSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(chloromethyl)pyridine
• IUPAC Traditional name: 2-chloro-4-(chloromethyl)pyridine
• Synonyms: 2-Chloro-4-chloromethyl-pyridine; 2-chloro-4-(chloromethyl)pyridine

Database IDs

• CAS Number: 101990-73-2
• MDL Number: MFCDN/A9991655; MFCD09991655
• PubChem SID: 162058690
• PubChem CID: 11126573

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1670225
• LogD (pH = 7.4): 2.1670372
• Log P: 2.1670372
• Molar Refractivity: 39.6341 cm^3
• Polarizability: 15.06284 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.004

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%