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

• ChemBase ID: 801685
• Molecular Formular: C6H3BrFNO2
• Molecular Mass: 219.9959232
• Monoisotopic Mass: 218.93311856
• SMILES: n1c(cc(cc1F)Br)C(=O)O
• Canonical SMILES: Brc1cc(F)nc(c1)C(=O)O
• InChI: InChI=1S/C6H3BrFNO2/c7-3-1-4(6(10)11)9-5(8)2-3/h1-2H,(H,10,11)
• InChIKey: GBKIPBMFLYLUGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-6-fluoropyridine-2-carboxylic acid
• IUPAC Traditional name: 4-bromo-6-fluoropyridine-2-carboxylic acid
• Synonyms: 4-BROMO-6-FLUOROPYRIDINE-2-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.4817152
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.09514281
• LogD (pH = 7.4): -1.2763748
• Log P: 2.1043918
• Molar Refractivity: 39.6392 cm^3
• Polarizability: 14.757986 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%