4-ethoxy-6-fluoro-2H-chromen-2-one

• ChemBase ID: 99063
• Molecular Formular: C11H9FO3
• Molecular Mass: 208.1857632
• Monoisotopic Mass: 208.05357237
• SMILES: o1c(=O)cc(c2c1ccc(c2)F)OCC
• Canonical SMILES: CCOc1cc(=O)oc2c1cc(F)cc2
• InChI: InChI=1S/C11H9FO3/c1-2-14-10-6-11(13)15-9-4-3-7(12)5-8(9)10/h3-6H,2H2,1H3
• InChIKey: ZBDYDCPYWZBECM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-6-fluoro-2H-chromen-2-one
• IUPAC Traditional name: 4-ethoxy-6-fluorochromen-2-one
• Synonyms: 4-Ethoxy-6-fluorocoumarin

Database IDs

• MDL Number: MFCD03094358
• PubChem SID: 162085360
• PubChem CID: 688959

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.64215
• LogD (pH = 7.4): 1.64215
• Log P: 1.64215
• Molar Refractivity: 53.1571 cm^3
• Polarizability: 19.78818 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant