4-fluoropyridine-3-carbonitrile

• ChemBase ID: 798881
• Molecular Formular: C6H3FN2
• Molecular Mass: 122.0998232
• Monoisotopic Mass: 122.02802633
• SMILES: c1(c(cncc1)C#N)F
• Canonical SMILES: N#Cc1cnccc1F
• InChI: InChI=1S/C6H3FN2/c7-6-1-2-9-4-5(6)3-8/h1-2,4H
• InChIKey: BIUGUCBZWRUHGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoropyridine-3-carbonitrile
• IUPAC Traditional name: 4-fluoropyridine-3-carbonitrile
• Synonyms: 4-fluoronicotinonitrile; 3-CYANO-4-FLUOROPYRIDINE

Database IDs

• CAS Number: 1060802-53-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7543471
• LogD (pH = 7.4): 0.7543712
• Log P: 0.7543715
• Molar Refractivity: 29.8391 cm^3
• Polarizability: 10.97928 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%