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

• ChemBase ID: 43315
• Molecular Formular: C7H3BrF3NO2
• Molecular Mass: 270.0034296
• Monoisotopic Mass: 268.929925
• SMILES: c1(c(nc(C(F)(F)F)cc1)Br)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(nc1Br)C(F)(F)F
• InChI: InChI=1S/C7H3BrF3NO2/c8-5-3(6(13)14)1-2-4(12-5)7(9,10)11/h1-2H,(H,13,14)
• InChIKey: YLKWDJIZOAKOIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-(trifluoromethyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-bromo-6-(trifluoromethyl)pyridine-3-carboxylic acid
• Synonyms: 2-Bromo-6-(trifluoromethyl)nicotinic acid; 2-BroMo-6-trifluoroMethyl-3-pyridinecarboxylic acid

Database IDs

• CAS Number: 749875-07-8
• MDL Number: MFCD09909645
• PubChem SID: 162048078
• PubChem CID: 28242460

CALCULATED PROPERTIES

• Acid pKa: 3.6160622
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.77126884
• LogD (pH = 7.4): -0.6862371
• Log P: 2.6511297
• Molar Refractivity: 45.224 cm^3
• Polarizability: 16.581163 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132 °C; 130-132°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 97%