6-bromo-4-fluoropyridine-2-carboxylic acid

• ChemBase ID: 815157
• Molecular Formular: C6H3BrFNO2
• Molecular Mass: 219.9959232
• Monoisotopic Mass: 218.93311856
• SMILES: OC(=O)c1cc(cc(n1)Br)F
• Canonical SMILES: Fc1cc(Br)nc(c1)C(=O)O
• InChI: InChI=1S/C6H3BrFNO2/c7-5-2-3(8)1-4(9-5)6(10)11/h1-2H,(H,10,11)
• InChIKey: YQRLIXGANBRTOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4-fluoropyridine-2-carboxylic acid
• IUPAC Traditional name: 6-bromo-4-fluoropyridine-2-carboxylic acid
• Synonyms: 6-bromo-4-fluoropicolinic acid

Database IDs

• CAS Number: 1060809-31-5

CALCULATED PROPERTIES

• Acid pKa: 3.474034
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.10511721
• LogD (pH = 7.4): -1.468313
• Log P: 1.9159832
• Molar Refractivity: 39.4667 cm^3
• Polarizability: 14.804817 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%