3-chloro-5-(chloromethyl)pyridine

• ChemBase ID: 802163
• Molecular Formular: C6H5Cl2N
• Molecular Mass: 162.0166
• Monoisotopic Mass: 160.97990453
• SMILES: n1cc(cc(c1)CCl)Cl
• Canonical SMILES: ClCc1cncc(c1)Cl
• InChI: InChI=1S/C6H5Cl2N/c7-2-5-1-6(8)4-9-3-5/h1,3-4H,2H2
• InChIKey: DEFJPBMQJUFFBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-(chloromethyl)pyridine
• IUPAC Traditional name: 3-chloro-5-(chloromethyl)pyridine
• Synonyms: 3-CHLORO-5-(CHLOROMETHYL)PYRIDINE

Database IDs

• CAS Number: 101990-73-2

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9456234
• LogD (pH = 7.4): 1.9468446
• Log P: 1.9468602
• Molar Refractivity: 38.5728 cm^3
• Polarizability: 15.018258 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%