4-chloro-2,3-bis(chloromethyl)pyridine

• ChemBase ID: 797339
• Molecular Formular: C7H6Cl3N
• Molecular Mass: 210.48824
• Monoisotopic Mass: 208.95658224
• SMILES: n1c(c(c(cc1)Cl)CCl)CCl
• Canonical SMILES: ClCc1c(CCl)nccc1Cl
• InChI: InChI=1S/C7H6Cl3N/c8-3-5-6(10)1-2-11-7(5)4-9/h1-2H,3-4H2
• InChIKey: KBWVFJNTPKEYEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2,3-bis(chloromethyl)pyridine
• IUPAC Traditional name: 4-chloro-2,3-bis(chloromethyl)pyridine
• Synonyms: 4-Chloro-2,3-bis(chloroMethyl)pyridine

Database IDs

• CAS Number: 1211540-02-1

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6147003
• LogD (pH = 7.4): 2.6155632
• Log P: 2.6155741
• Molar Refractivity: 47.9175 cm^3
• Polarizability: 18.731365 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%