6-bromo-4-fluoropyridine-3-carboxylic acid

• ChemBase ID: 798875
• Molecular Formular: C6H3BrFNO2
• Molecular Mass: 219.9959232
• Monoisotopic Mass: 218.93311856
• SMILES: OC(=O)c1c(cc(nc1)Br)F
• Canonical SMILES: OC(=O)c1cnc(cc1F)Br
• InChI: InChI=1S/C6H3BrFNO2/c7-5-1-4(8)3(2-9-5)6(10)11/h1-2H,(H,10,11)
• InChIKey: BUNHEJGCSBSFEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4-fluoropyridine-3-carboxylic acid
• IUPAC Traditional name: 6-bromo-4-fluoropyridine-3-carboxylic acid
• Synonyms: 6-bromo-4-fluoronicotinic acid

Database IDs

• CAS Number: 1060809-33-7

CALCULATED PROPERTIES

• Acid pKa: 4.5092244
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4983469
• LogD (pH = 7.4): -1.271395
• Log P: 1.5301329
• Molar Refractivity: 39.8387 cm^3
• Polarizability: 14.800593 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%