5-chloro-6-fluoropyridine-2-carboxylic acid

• ChemBase ID: 804566
• Molecular Formular: C6H3ClFNO2
• Molecular Mass: 175.5449232
• Monoisotopic Mass: 174.98363424
• SMILES: n1c(ccc(c1F)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(c(n1)F)Cl
• InChI: InChI=1S/C6H3ClFNO2/c7-3-1-2-4(6(10)11)9-5(3)8/h1-2H,(H,10,11)
• InChIKey: WTILAJRFMOOXAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-fluoropyridine-2-carboxylic acid
• IUPAC Traditional name: 5-chloro-6-fluoropyridine-2-carboxylic acid
• Synonyms: 5-CHLORO-6-FLUORO-PYRIDINE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 851386-30-6

CALCULATED PROPERTIES

• Acid pKa: 3.5729108
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.018203547
• LogD (pH = 7.4): -1.4126182
• Log P: 1.9396839
• Molar Refractivity: 36.8212 cm^3
• Polarizability: 13.6459255 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%