3,4-bis(chloromethyl)pyridine

• ChemBase ID: 802173
• Molecular Formular: C7H7Cl2N
• Molecular Mass: 176.04318
• Monoisotopic Mass: 174.99555459
• SMILES: n1cc(c(cc1)CCl)CCl
• Canonical SMILES: ClCc1cnccc1CCl
• InChI: InChI=1S/C7H7Cl2N/c8-3-6-1-2-10-5-7(6)4-9/h1-2,5H,3-4H2
• InChIKey: HKXIQVHSQFKAQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-bis(chloromethyl)pyridine
• IUPAC Traditional name: 3,4-bis(chloromethyl)pyridine
• Synonyms: 3,4-BIS(CHLOROMETHYL)PYRIDINE

Database IDs

• CAS Number: 38070-81-4

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8705972
• LogD (pH = 7.4): 1.9292425
• Log P: 1.9300575
• Molar Refractivity: 43.6349 cm^3
• Polarizability: 16.780107 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%