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

• ChemBase ID: 100568
• Molecular Formular: C7H3BrF3NO2
• Molecular Mass: 270.0034296
• Monoisotopic Mass: 268.929925
• SMILES: n1c(c(cc(c1)Br)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1cc(Br)cnc1C(F)(F)F
• InChI: InChI=1S/C7H3BrF3NO2/c8-3-1-4(6(13)14)5(12-2-3)7(9,10)11/h1-2H,(H,13,14)
• InChIKey: OJBOBCNVNGPQGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 436799-36-9
• MDL Number: MFCD08741350
• PubChem SID: 162086980
• PubChem CID: 10945498

CALCULATED PROPERTIES

• Acid pKa: 3.5809138
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5318377
• LogD (pH = 7.4): -0.9039992
• Log P: 2.4456077
• Molar Refractivity: 44.3818 cm^3
• Polarizability: 16.537392 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Light Sensitive

Product Information

• Purity: 98%