6-fluoro-2-oxo-2H-chromene-3-carboxylic acid

• ChemBase ID: 283060
• Molecular Formular: C10H5FO4
• Molecular Mass: 208.1427032
• Monoisotopic Mass: 208.01718686
• SMILES: c1(c(=O)oc2c(c1)cc(cc2)F)C(=O)O
• Canonical SMILES: Fc1ccc2c(c1)cc(c(=O)o2)C(=O)O
• InChI: InChI=1S/C10H5FO4/c11-6-1-2-8-5(3-6)4-7(9(12)13)10(14)15-8/h1-4H,(H,12,13)
• InChIKey: IKANRIZTFUIWLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-oxo-2H-chromene-3-carboxylic acid
• IUPAC Traditional name: 6-fluoro-2-oxochromene-3-carboxylic acid
• Synonyms: 6-fluoro-2-oxo-2H-chromene-3-carboxylic acid

Database IDs

• MDL Number: MFCD08753858
• PubChem SID: 180668591
• PubChem CID: 18801972

CALCULATED PROPERTIES

• Acid pKa: 2.8287547
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1024927
• LogD (pH = 7.4): -1.9784181
• Log P: 1.5133046
• Molar Refractivity: 47.8393 cm^3
• Polarizability: 17.897387 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 1.694

Product Information

• Purity: 95%