3-bromo-5-(trifluoromethyl)pyridine-2-carboxylic acid

• ChemBase ID: 288167
• Molecular Formular: C7H3BrF3NO2
• Molecular Mass: 270.0034296
• Monoisotopic Mass: 268.929925
• SMILES: O=C(O)c1ncc(C(F)(F)F)cc1Br
• Canonical SMILES: OC(=O)c1ncc(cc1Br)C(F)(F)F
• InChI: InChI=1S/C7H3BrF3NO2/c8-4-1-3(7(9,10)11)2-12-5(4)6(13)14/h1-2H,(H,13,14)
• InChIKey: DGCOFXUWTIYTNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-(trifluoromethyl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 3-bromo-5-(trifluoromethyl)pyridine-2-carboxylic acid
• Synonyms: 3-Bromo-5-(trifluoromethyl)picolinic acid

Database IDs

• CAS Number: 959245-76-2
• MDL Number: MFCD11036124
• PubChem SID: 180673698
• PubChem CID: 13001834

CALCULATED PROPERTIES

• Acid pKa: 3.4637215
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.27761257
• LogD (pH = 7.4): -0.9768851
• Log P: 2.4456077
• Molar Refractivity: 44.3818 cm^3
• Polarizability: 16.540695 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%