4-fluoropyridine-2-carboxylic acid

• ChemBase ID: 293344
• Molecular Formular: C6H4FNO2
• Molecular Mass: 141.0998632
• Monoisotopic Mass: 141.02260659
• SMILES: O=C(O)c1nccc(F)c1
• Canonical SMILES: OC(=O)c1cc(F)ccn1
• InChI: InChI=1S/C6H4FNO2/c7-4-1-2-8-5(3-4)6(9)10/h1-3H,(H,9,10)
• InChIKey: DOJINJNLDNIFBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoropyridine-2-carboxylic acid
• IUPAC Traditional name: 4-fluoropyridine-2-carboxylic acid
• Synonyms: 4-Fluoropicolinic acid; 4-FLUOROPYRIDINE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 886371-78-4
• MDL Number: MFCD07374895
• PubChem SID: 180678875
• PubChem CID: 18327805

CALCULATED PROPERTIES

• Acid pKa: 0.8190482
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9023278
• LogD (pH = 7.4): -2.301923
• Log P: -0.4704975
• Molar Refractivity: 31.0017 cm^3
• Polarizability: 11.609347 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%