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

• ChemBase ID: 814821
• Molecular Formular: C7H3BrF3NO2
• Molecular Mass: 270.0034296
• Monoisotopic Mass: 268.929925
• SMILES: OC(=O)c1cc(nc(c1)C(F)(F)F)Br
• Canonical SMILES: Brc1cc(cc(n1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C7H3BrF3NO2/c8-5-2-3(6(13)14)1-4(12-5)7(9,10)11/h1-2H,(H,13,14)
• InChIKey: XCJIWWDGFHDIBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 749875-11-4

CALCULATED PROPERTIES

• Acid pKa: 3.5630512
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7201473
• LogD (pH = 7.4): -0.7044496
• Log P: 2.6511297
• Molar Refractivity: 45.224 cm^3
• Polarizability: 16.578709 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%