7-fluoro-4-methyl-2-oxo-2H-chromene-3-carboxylic acid

• ChemBase ID: 237880
• Molecular Formular: C11H7FO4
• Molecular Mass: 222.1692832
• Monoisotopic Mass: 222.03283692
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)F)C(=O)O
• Canonical SMILES: Fc1ccc2c(c1)oc(=O)c(c2C)C(=O)O
• InChI: InChI=1S/C11H7FO4/c1-5-7-3-2-6(12)4-8(7)16-11(15)9(5)10(13)14/h2-4H,1H3,(H,13,14)
• InChIKey: VGRKTBCYYSNKBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-4-methyl-2-oxo-2H-chromene-3-carboxylic acid
• IUPAC Traditional name: 7-fluoro-4-methyl-2-oxochromene-3-carboxylic acid
• Synonyms: 7-fluoro-4-methyl-2-oxo-2H-chromene-3-carboxylic acid

Database IDs

• MDL Number: MFCD22375295
• PubChem SID: 164293790
• PubChem CID: 11183640

CALCULATED PROPERTIES

• Acid pKa: 2.9666102
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.68020964
• LogD (pH = 7.4): -1.6657243
• Log P: 1.8126992
• Molar Refractivity: 52.1213 cm^3
• Polarizability: 19.707306 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 1.893

Product Information

• Purity: 95%