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

• ChemBase ID: 39578
• Molecular Formular: C6H3BrFNO2
• Molecular Mass: 219.9959232
• Monoisotopic Mass: 218.93311856
• SMILES: c1(c(cc(cn1)Br)F)C(=O)O
• Canonical SMILES: Brc1cnc(c(c1)F)C(=O)O
• InChI: InChI=1S/C6H3BrFNO2/c7-3-1-4(8)5(6(10)11)9-2-3/h1-2H,(H,10,11)
• InChIKey: JXHUXOAJAYWMHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 669066-91-5
• MDL Number: MFCD07437865
• PubChem SID: 161002885
• PubChem CID: 21075872

CALCULATED PROPERTIES

• Acid pKa: 3.9533684
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1522128
• LogD (pH = 7.4): -1.4769214
• Log P: 1.7104611
• Molar Refractivity: 38.6245 cm^3
• Polarizability: 14.762791 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/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C6H3BrFNO2

DETAILS

Sigma Aldrich - ADE000140

Other Notes
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