4-fluoropyridine-2-carbonitrile

• ChemBase ID: 803902
• Molecular Formular: C6H3FN2
• Molecular Mass: 122.0998232
• Monoisotopic Mass: 122.02802633
• SMILES: n1c(cc(cc1)F)C#N
• Canonical SMILES: Fc1cc(ncc1)C#N
• InChI: InChI=1S/C6H3FN2/c7-5-1-2-9-6(3-5)4-8/h1-3H
• InChIKey: NIKWVAPXRQHXHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoropyridine-2-carbonitrile
• IUPAC Traditional name: 4-fluoropyridine-2-carbonitrile
• Synonyms: 2-CYANO-4-FLUOROPYRIDINE

Database IDs

• CAS Number: 847225-56-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1402153
• LogD (pH = 7.4): 1.1402217
• Log P: 1.1402218
• Molar Refractivity: 29.4671 cm^3
• Polarizability: 10.982977 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%