2-(chloromethyl)-3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-1-ium-1-olate

• ChemBase ID: 164443
• Molecular Formular: C9H9ClF3NO2
• Molecular Mass: 255.6214696
• Monoisotopic Mass: 255.02739087
• SMILES: c1(cc[n+](c(c1C)CCl)[O-])OCC(F)(F)F
• Canonical SMILES: ClCc1[n+]([O-])ccc(c1C)OCC(F)(F)F
• InChI: InChI=1S/C9H9ClF3NO2/c1-6-7(4-10)14(15)3-2-8(6)16-5-9(11,12)13/h2-3H,4-5H2,1H3
• InChIKey: RHMLJJHQPXWHRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-1-ium-1-olate
• IUPAC Traditional name: 2-(chloromethyl)-3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-1-ium-1-olate
• Synonyms: 2-Chloromethyl-3-methyl-4-(2,2,2-trifluoroethoxy)pyridine N-Oxide

Database IDs

• PubChem SID: 162258578
• PubChem CID: 23656704

CALCULATED PROPERTIES

• Acid pKa: 19.85847
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8310809
• LogD (pH = 7.4): 1.8310928
• Log P: 1.831093
• Molar Refractivity: 54.258 cm^3
• Polarizability: 19.339167 Å^3
• Polar Surface Area: 34.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide
• Apperance: Light Brown Solid