4-fluoropyridine-3-carboxylic acid

• ChemBase ID: 799115
• Molecular Formular: C6H4FNO2
• Molecular Mass: 141.0998632
• Monoisotopic Mass: 141.02260659
• SMILES: OC(=O)c1c(ccnc1)F
• Canonical SMILES: OC(=O)c1cnccc1F
• InChI: InChI=1S/C6H4FNO2/c7-5-1-2-8-3-4(5)6(9)10/h1-3H,(H,9,10)
• InChIKey: UBIVUIKWHBNGFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoropyridine-3-carboxylic acid
• IUPAC Traditional name: 4-fluoropyridine-3-carboxylic acid
• Synonyms: 4-fluoronicotinic acid

Database IDs

• CAS Number: 152126-33-5

CALCULATED PROPERTIES

• Acid pKa: 2.619349
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.50175494
• LogD (pH = 7.4): -2.1917477
• Log P: 0.023498962
• Molar Refractivity: 31.3737 cm^3
• Polarizability: 11.604996 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%