2-bromo-5-fluoropyridine-4-carboxylic acid

• ChemBase ID: 97608
• Molecular Formular: C6H3BrFNO2
• Molecular Mass: 219.9959232
• Monoisotopic Mass: 218.93311856
• SMILES: n1c(cc(c(c1)F)C(=O)O)Br
• Canonical SMILES: Brc1ncc(c(c1)C(=O)O)F
• InChI: InChI=1S/C6H3BrFNO2/c7-5-1-3(6(10)11)4(8)2-9-5/h1-2H,(H,10,11)
• InChIKey: VRHKBNFQGHNLIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-fluoropyridine-4-carboxylic acid
• IUPAC Traditional name: 2-bromo-5-fluoropyridine-4-carboxylic acid
• Synonyms: 2-bromo-5-fluoropyridine-4-carboxylic acid; 2-Bromo-5-fluoropyridine-4-carboxylic acid; 2-Bromo-4-carboxy-5-fluoropyridine; 2-Bromo-5-fluoroisonicotinic acid

Database IDs

• CAS Number: 885588-12-5
• MDL Number: MFCD09261246
• PubChem SID: 162084204
• PubChem CID: 46739277

CALCULATED PROPERTIES

• Acid pKa: 4.3727207
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.37332472
• LogD (pH = 7.4): -1.3787479
• Log P: 1.5301329
• Molar Refractivity: 39.8387 cm^3
• Polarizability: 14.802129 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.503

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon/Light Sensitive

Product Information

• Purity: 95%; 98%