3-acetyl-4-hydroxy-2H-chromen-2-one

• ChemBase ID: 57369
• Molecular Formular: C11H8O4
• Molecular Mass: 204.17882
• Monoisotopic Mass: 204.04225874
• SMILES: c1ccc2c(c1)c(c(c(=O)o2)C(=O)C)O
• Canonical SMILES: CC(=O)c1c(=O)oc2c(c1O)cccc2
• InChI: InChI=1S/C11H8O4/c1-6(12)9-10(13)7-4-2-3-5-8(7)15-11(9)14/h2-5,13H,1H3
• InChIKey: UTZHUXAPJIBIBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-4-hydroxy-2H-chromen-2-one
• IUPAC Traditional name: 3-acetyl-4-hydroxychromen-2-one
• Synonyms: 3-Acetyl-4-hydroxy-2H-chromen-2-one

Database IDs

• CAS Number: 2555-37-5
• MDL Number: MFCD00138133
• PubChem SID: 162062132
• PubChem CID: 54677403

CALCULATED PROPERTIES

• Acid pKa: 5.2780447
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5217168
• LogD (pH = 7.4): -1.1007723
• Log P: 0.9466813
• Molar Refractivity: 53.0663 cm^3
• Polarizability: 20.100554 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false