4-bromo-6-(trifluoromethyl)pyridine-3-carboxylic acid

• ChemBase ID: 814822
• Molecular Formular: C7H3BrF3NO2
• Molecular Mass: 270.0034296
• Monoisotopic Mass: 268.929925
• SMILES: OC(=O)c1c(cc(nc1)C(F)(F)F)Br
• Canonical SMILES: OC(=O)c1cnc(cc1Br)C(F)(F)F
• InChI: InChI=1S/C7H3BrF3NO2/c8-4-1-5(7(9,10)11)12-2-3(4)6(13)14/h1-2H,(H,13,14)
• InChIKey: LWVCDUWLIWOLBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-6-(trifluoromethyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 4-bromo-6-(trifluoromethyl)pyridine-3-carboxylic acid
• Synonyms: 4-bromo-6-(trifluoromethyl)nicotinic acid

Database IDs

• CAS Number: 1060810-71-0

CALCULATED PROPERTIES

• Acid pKa: 3.6193671
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.56891906
• LogD (pH = 7.4): -0.8905813
• Log P: 2.4456077
• Molar Refractivity: 44.3818 cm^3
• Polarizability: 16.53513 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%