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

• ChemBase ID: 815116
• Molecular Formular: C7H3BrF3NO2
• Molecular Mass: 270.0034296
• Monoisotopic Mass: 268.929925
• SMILES: OC(=O)c1c(cc(nc1)Br)C(F)(F)F
• Canonical SMILES: Brc1ncc(c(c1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C7H3BrF3NO2/c8-5-1-4(7(9,10)11)3(2-12-5)6(13)14/h1-2H,(H,13,14)
• InChIKey: WKWWCRMZDROUDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1060805-50-6

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.5996485
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3694545
• LogD (pH = 7.4): -1.0779284
• Log P: 2.2652795
• Molar Refractivity: 45.596 cm^3
• Polarizability: 16.576014 Å^3
• Polar Surface Area: 50.19 Å^2

PROPERTIES

Product Information

• Purity: 98%