3-formyl-4-oxo-4H-chromen-7-yl acetate

• ChemBase ID: 36438
• Molecular Formular: C12H8O5
• Molecular Mass: 232.18892
• Monoisotopic Mass: 232.03717336
• SMILES: c1c(cc2c(c1)c(=O)c(co2)C=O)OC(=O)C
• Canonical SMILES: O=Cc1coc2c(c1=O)ccc(c2)OC(=O)C
• InChI: InChI=1S/C12H8O5/c1-7(14)17-9-2-3-10-11(4-9)16-6-8(5-13)12(10)15/h2-6H,1H3
• InChIKey: FREHGEVVMNNOAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-formyl-4-oxo-4H-chromen-7-yl acetate
• IUPAC Traditional name: 3-formyl-4-oxochromen-7-yl acetate
• Synonyms: 3-Formyl-4-oxo-4H-chromen-7-yl acetate

Database IDs

• CAS Number: 42059-49-4
• MDL Number: MFCD01242471
• PubChem SID: 160999745
• PubChem CID: 819321

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.70536834
• LogD (pH = 7.4): 0.70536834
• Log P: 0.70536834
• Molar Refractivity: 57.5694 cm^3
• Polarizability: 22.027502 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false