2-chloro-3-fluoro-5-isocyanatopyridine

• ChemBase ID: 800621
• Molecular Formular: C6H2ClFN2O
• Molecular Mass: 172.5442832
• Monoisotopic Mass: 171.98396859
• SMILES: n1c(c(cc(c1)N=C=O)F)Cl
• Canonical SMILES: O=C=Nc1cnc(c(c1)F)Cl
• InChI: InChI=1S/C6H2ClFN2O/c7-6-5(8)1-4(2-9-6)10-3-11/h1-2H
• InChIKey: DIHQKTNZRDMWHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-fluoro-5-isocyanatopyridine
• IUPAC Traditional name: 2-chloro-3-fluoro-5-isocyanatopyridine
• Synonyms: 2-CHLORO-3-FLUORO-5-ISOCYANATOPYRIDINE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6320528
• LogD (pH = 7.4): 1.6320528
• Log P: 1.6320528
• Molar Refractivity: 39.0556 cm^3
• Polarizability: 13.618064 Å^3
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%