3-fluoro-5-isocyanatopyridine

• ChemBase ID: 800620
• Molecular Formular: C6H3FN2O
• Molecular Mass: 138.0992232
• Monoisotopic Mass: 138.02294095
• SMILES: n1cc(cc(c1)N=C=O)F
• Canonical SMILES: O=C=Nc1cncc(c1)F
• InChI: InChI=1S/C6H3FN2O/c7-5-1-6(9-4-10)3-8-2-5/h1-3H
• InChIKey: RCIHSVYGNHTAFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-5-isocyanatopyridine
• IUPAC Traditional name: 3-fluoro-5-isocyanatopyridine
• Synonyms: 3-FLUORO-5-ISOCYANATOPYRIDINE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.80781883
• LogD (pH = 7.4): 0.8078308
• Log P: 0.807831
• Molar Refractivity: 33.1895 cm^3
• Polarizability: 11.5498495 Å^3
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%