2,6-bis(chloromethyl)pyridin-1-ium-1-olate

• ChemBase ID: 799122
• Molecular Formular: C7H7Cl2NO
• Molecular Mass: 192.04258
• Monoisotopic Mass: 190.99046921
• SMILES: [n+]1(c(cccc1CCl)CCl)[O-]
• Canonical SMILES: ClCc1cccc([n+]1[O-])CCl
• InChI: InChI=1S/C7H7Cl2NO/c8-4-6-2-1-3-7(5-9)10(6)11/h1-3H,4-5H2
• InChIKey: XHIYTGAOHCDEJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-bis(chloromethyl)pyridin-1-ium-1-olate
• IUPAC Traditional name: 2,6-bis(chloromethyl)pyridin-1-ium-1-olate
• Synonyms: 2,6-bis(chloromethyl)pyridine 1-oxide

Database IDs

• CAS Number: 201160-41-0

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.93631566
• LogD (pH = 7.4): 0.9363199
• Log P: 0.93631995
• Molar Refractivity: 46.4018 cm^3
• Polarizability: 17.31147 Å^3
• Polar Surface Area: 26.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%