4,6-bis(trifluoromethyl)pyridine-2-carboxylic acid

• ChemBase ID: 815658
• Molecular Formular: C8H3F6NO2
• Molecular Mass: 259.1053392
• Monoisotopic Mass: 259.00679766
• SMILES: OC(=O)c1cc(cc(n1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: OC(=O)c1cc(cc(n1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C8H3F6NO2/c9-7(10,11)3-1-4(6(16)17)15-5(2-3)8(12,13)14/h1-2H,(H,16,17)
• InChIKey: VZBWSFCHRAYUMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-bis(trifluoromethyl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 4,6-bis(trifluoromethyl)pyridine-2-carboxylic acid
• Synonyms: 4,6-bis(trifluoromethyl)picolinic acid

Database IDs

• CAS Number: 1092346-60-5

CALCULATED PROPERTIES

• Acid pKa: 3.5500224
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9938343
• LogD (pH = 7.4): -0.42033508
• Log P: 2.940554
• Molar Refractivity: 42.3607 cm^3
• Polarizability: 15.10584 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%