tetrafluoropyridine-4-carboxylic acid

• ChemBase ID: 43019
• Molecular Formular: C6HF4NO2
• Molecular Mass: 195.0712528
• Monoisotopic Mass: 194.99434116
• SMILES: c1(c(c(nc(c1F)F)F)F)C(=O)O
• Canonical SMILES: Fc1nc(F)c(c(c1F)C(=O)O)F
• InChI: InChI=1S/C6HF4NO2/c7-2-1(6(12)13)3(8)5(10)11-4(2)9/h(H,12,13)
• InChIKey: AMMDBAYDZHUEHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrafluoropyridine-4-carboxylic acid
• IUPAC Traditional name: tetrafluoropyridine-4-carboxylic acid
• Synonyms: 2,3,5,6-Tetrafluoroisonicotinic acid; 2,3,5,6-Tetrafluoropyridine-4-carboxylic acid; 2,3,5,6-Tetrafluoroisonicotinic acid; 4-Carboxy-2,3,5,6-tetrafluoropyridine; Perfluoroisonicotinic acid

Database IDs

• CAS Number: 2875-10-7
• MDL Number: MFCD01320762
• PubChem SID: 162047782
• PubChem CID: 2776758

CALCULATED PROPERTIES

• Acid pKa: 5.0984263
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2254822
• LogD (pH = 7.4): -0.50694567
• Log P: 1.7718254
• Molar Refractivity: 34.0523 cm^3
• Polarizability: 11.484839 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-100°C

Safety Information

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

Product Information

• Purity: >95%