ethyl 7-hydroxy-4-oxo-4H-chromene-2-carboxylate

• ChemBase ID: 79543
• Molecular Formular: C12H10O5
• Molecular Mass: 234.2048
• Monoisotopic Mass: 234.05282342
• SMILES: o1c2cc(ccc2c(=O)cc1C(=O)OCC)O
• Canonical SMILES: CCOC(=O)c1cc(=O)c2c(o1)cc(cc2)O
• InChI: InChI=1S/C12H10O5/c1-2-16-12(15)11-6-9(14)8-4-3-7(13)5-10(8)17-11/h3-6,13H,2H2,1H3
• InChIKey: RKIMFICEWCXBCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-hydroxy-4-oxo-4H-chromene-2-carboxylate
• IUPAC Traditional name: ethyl 7-hydroxy-4-oxochromene-2-carboxylate
• Synonyms: Ethyl 7-hydroxy-4-oxo-4H-chromene-2-carboxylate 97%; ethyl 7-hydroxy-4-oxo-4H-chromene-2-carboxylate

Database IDs

• CAS Number: 23866-72-0
• MDL Number: MFCD00100382
• PubChem SID: 162044306
• PubChem CID: 5376802

CALCULATED PROPERTIES

• Acid pKa: 6.481359
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6867712
• LogD (pH = 7.4): 0.78581077
• Log P: 1.7295771
• Molar Refractivity: 60.092 cm^3
• Polarizability: 22.571856 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221-223°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%