4-chloro-6-fluoro-3-nitro-2H-chromen-2-one

• ChemBase ID: 99064
• Molecular Formular: C9H3ClFNO4
• Molecular Mass: 243.5758232
• Monoisotopic Mass: 242.97346348
• SMILES: o1c(=O)c(c(c2c1ccc(c2)F)Cl)[N+](=O)[O-]
• Canonical SMILES: Fc1ccc2c(c1)c(Cl)c(c(=O)o2)[N+](=O)[O-]
• InChI: InChI=1S/C9H3ClFNO4/c10-7-5-3-4(11)1-2-6(5)16-9(13)8(7)12(14)15/h1-3H
• InChIKey: HNGGDISWABEPNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-fluoro-3-nitro-2H-chromen-2-one
• IUPAC Traditional name: 4-chloro-6-fluoro-3-nitrochromen-2-one
• Synonyms: 4-Chloro-6-fluoro-3-nitrocoumarin

Database IDs

• MDL Number: MFCD03094359
• PubChem SID: 162085361
• PubChem CID: 688989

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8411129
• LogD (pH = 7.4): 1.8411129
• Log P: 1.8411129
• Molar Refractivity: 52.7749 cm^3
• Polarizability: 19.44584 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant