4-bromo-6-(trifluoromethyl)pyridine-2-carboxylic acid

• ChemBase ID: 798879
• Molecular Formular: C7H3BrF3NO2
• Molecular Mass: 270.0034296
• Monoisotopic Mass: 268.929925
• SMILES: OC(=O)c1cc(cc(n1)C(F)(F)F)Br
• Canonical SMILES: Brc1cc(nc(c1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C7H3BrF3NO2/c8-3-1-4(6(13)14)12-5(2-3)7(9,10)11/h1-2H,(H,13,14)
• InChIKey: OYRSVVDCWKNPHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1060810-68-5; 106081068-5

CALCULATED PROPERTIES

• Acid pKa: 3.544729
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.88232523
• LogD (pH = 7.4): -0.53024507
• Log P: 2.831458
• Molar Refractivity: 44.0098 cm^3
• Polarizability: 16.537487 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%