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

• ChemBase ID: 58886
• Molecular Formular: C6H3BrFNO2
• Molecular Mass: 219.9959232
• Monoisotopic Mass: 218.93311856
• SMILES: c1(c(ncc(c1)Br)F)C(=O)O
• Canonical SMILES: Brc1cnc(c(c1)C(=O)O)F
• InChI: InChI=1S/C6H3BrFNO2/c7-3-1-4(6(10)11)5(8)9-2-3/h1-2H,(H,10,11)
• InChIKey: VUGXRWXIIOSMCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 29241-66-5
• MDL Number: MFCD06797939
• PubChem SID: 162063649
• PubChem CID: 24721371

CALCULATED PROPERTIES

• Acid pKa: 4.4931297
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.67220026
• LogD (pH = 7.4): -1.0959872
• Log P: 1.7185415
• Molar Refractivity: 40.0112 cm^3
• Polarizability: 14.757754 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144 °C; 142-144°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; 95+%; 97%; 98%