3-bromo-5-fluoropyridine-2-carboxylic acid

• ChemBase ID: 39577
• Molecular Formular: C6H3BrFNO2
• Molecular Mass: 219.9959232
• Monoisotopic Mass: 218.93311856
• SMILES: c1(c(cc(cn1)F)Br)C(=O)O
• Canonical SMILES: Fc1cnc(c(c1)Br)C(=O)O
• InChI: InChI=1S/C6H3BrFNO2/c7-4-1-3(8)2-9-5(4)6(10)11/h1-2H,(H,10,11)
• InChIKey: JNOJGNTXRVBLGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-fluoropyridine-2-carboxylic acid
• IUPAC Traditional name: 3-bromo-5-fluoropyridine-2-carboxylic acid
• Synonyms: 3-Bromo-5-fluoro-2-pyridinecarboxylic acid; 3-Bromo-2-carboxy-5-fluoropyridine; 3-Bromo-5-fluoropicolinic acid; 3-Bromo-5-fluoropyridine-2-carboxylic acid

Database IDs

• CAS Number: 1189513-55-0
• MDL Number: MFCD12827684
• PubChem SID: 161002884
• PubChem CID: 53395617

CALCULATED PROPERTIES

• Acid pKa: 3.3998556
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.38017812
• LogD (pH = 7.4): -1.6932566
• Log P: 1.7104611
• Molar Refractivity: 38.6245 cm^3
• Polarizability: 14.764269 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT-HARMFUL, KEEP COLD
• TSCA Listed: false

Product Information

• Purity: 98%