6-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid

• ChemBase ID: 277892
• Molecular Formular: C8H6F3NO3
• Molecular Mass: 221.1333496
• Monoisotopic Mass: 221.02997772
• SMILES: n1c(C(=O)O)cccc1OCC(F)(F)F
• Canonical SMILES: OC(=O)c1cccc(n1)OCC(F)(F)F
• InChI: InChI=1S/C8H6F3NO3/c9-8(10,11)4-15-6-3-1-2-5(12-6)7(13)14/h1-3H,4H2,(H,13,14)
• InChIKey: ANLJLNWTEWVWCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid
• Synonyms: 6-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD16697752
• PubChem SID: 164333802
• PubChem CID: 21253041

CALCULATED PROPERTIES

• Acid pKa: 3.710826
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.25987136
• LogD (pH = 7.4): -1.1640474
• Log P: 2.1908891
• Molar Refractivity: 43.0121 cm^3
• Polarizability: 15.864984 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 2.376

Product Information

• Purity: 95%