5-(trifluoromethoxy)pyridine-2-carboxylic acid

• ChemBase ID: 802120
• Molecular Formular: C7H4F3NO3
• Molecular Mass: 207.1067696
• Monoisotopic Mass: 207.01432765
• SMILES: n1c(ccc(c1)OC(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cn1)OC(F)(F)F
• InChI: InChI=1S/C7H4F3NO3/c8-7(9,10)14-4-1-2-5(6(12)13)11-3-4/h1-3H,(H,12,13)
• InChIKey: GBEFAEXUUBIUIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethoxy)pyridine-2-carboxylic acid
• IUPAC Traditional name: 5-(trifluoromethoxy)pyridine-2-carboxylic acid
• Synonyms: 5-(TRIFLUOROMETHOXY)PYRIDINE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 102771-66-4

CALCULATED PROPERTIES

• Acid pKa: 1.0597293
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4659643
• LogD (pH = 7.4): -1.0416712
• Log P: 1.3972708
• Molar Refractivity: 33.8556 cm^3
• Polarizability: 14.111174 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%