5-fluoropyridine-3-carbonitrile

• ChemBase ID: 66228
• Molecular Formular: C6H3FN2
• Molecular Mass: 122.0998232
• Monoisotopic Mass: 122.02802633
• SMILES: c1c(cc(cn1)C#N)F
• Canonical SMILES: Fc1cc(cnc1)C#N
• InChI: InChI=1S/C6H3FN2/c7-6-1-5(2-8)3-9-4-6/h1,3-4H
• InChIKey: LQJWCPZRNHAVJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoropyridine-3-carbonitrile
• IUPAC Traditional name: 5-fluoropyridine-3-carbonitrile
• Synonyms: 3-Cyano-5-fluoropyridine; 5-Fluoronicotinonitrile 97%; 3-Fluoro-5-cyanopyridine; 5-FLUORONICOTINONITRILE

Database IDs

• CAS Number: 696-42-4
• MDL Number: MFCD09027295
• PubChem SID: 162031967
• PubChem CID: 22463471

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7543714
• LogD (pH = 7.4): 0.7543715
• Log P: 0.7543715
• Molar Refractivity: 29.8391 cm^3
• Polarizability: 10.980161 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50-54°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 98%