methyl 6-fluoro-4-oxo-4H-chromene-2-carboxylate

• ChemBase ID: 136307
• Molecular Formular: C11H7FO4
• Molecular Mass: 222.1692832
• Monoisotopic Mass: 222.03283692
• SMILES: COC(=O)c1cc(=O)c2cc(ccc2o1)F
• Canonical SMILES: COC(=O)c1cc(=O)c2c(o1)ccc(c2)F
• InChI: InChI=1S/C11H7FO4/c1-15-11(14)10-5-8(13)7-4-6(12)2-3-9(7)16-10/h2-5H,1H3
• InChIKey: IWYHARNYXQFPOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-fluoro-4-oxo-4H-chromene-2-carboxylate
• IUPAC Traditional name: methyl 6-fluoro-4-oxochromene-2-carboxylate
• Synonyms: 6-Fluorochromone-2-carboxylic acid methyl ester; Methyl 6-fluoro-4-oxo-4H-chromene-2-carboxylate; Methyl 6-fluorochromone-2-carboxylate

Database IDs

• CAS Number: 116543-91-0
• MDL Number: MFCD03789284
• PubChem SID: 162230577
• PubChem CID: 14089205

CALCULATED PROPERTIES

• Acid pKa: 11.762121
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8190364
• LogD (pH = 7.4): 1.8190391
• Log P: 1.8190364
• Molar Refractivity: 53.5789 cm^3
• Polarizability: 19.860594 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137-143 °C

Safety Information

• German water hazard class: 3

Product Information

• Empirical Formula (Hill Notation): C11H7FO4

DETAILS

Sigma Aldrich - 732974

Packaging
250 mg in glass bottle