4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid

• ChemBase ID: 807211
• Molecular Formular: C8H6F3NO3
• Molecular Mass: 221.1333496
• Monoisotopic Mass: 221.02997772
• SMILES: n1c(cc(cc1)OCC(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1nccc(c1)OCC(F)(F)F
• InChI: InChI=1S/C8H6F3NO3/c9-8(10,11)4-15-5-1-2-12-6(3-5)7(13)14/h1-3H,4H2,(H,13,14)
• InChIKey: MBQHBIGLVVHFDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid
• IUPAC Traditional name: 4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid
• Synonyms: 4-(2,2,2-TRIFLUORO-ETHOXY)-PYRIDINE-2-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 0.87250984
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.091120005
• LogD (pH = 7.4): -0.6456367
• Log P: -0.07625474
• Molar Refractivity: 42.6986 cm^3
• Polarizability: 15.859873 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%