3-acetyl-6-methoxy-2H-chromen-2-one

• ChemBase ID: 34786
• Molecular Formular: C12H10O4
• Molecular Mass: 218.2054
• Monoisotopic Mass: 218.0579088
• SMILES: c1(c(=O)oc2c(c1)cc(cc2)OC)C(=O)C
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)o2)C(=O)C
• InChI: InChI=1S/C12H10O4/c1-7(13)10-6-8-5-9(15-2)3-4-11(8)16-12(10)14/h3-6H,1-2H3
• InChIKey: AAVQBJDAXLIBIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-6-methoxy-2H-chromen-2-one
• IUPAC Traditional name: 3-acetyl-6-methoxychromen-2-one
• Synonyms: 3-Acetyl-6-methoxy-2H-chromen-2-one

Database IDs

• MDL Number: MFCD00488452
• PubChem SID: 160998093
• PubChem CID: 540404

CALCULATED PROPERTIES

• Acid pKa: 18.377073
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.542557
• LogD (pH = 7.4): 1.542557
• Log P: 1.542557
• Molar Refractivity: 57.6372 cm^3
• Polarizability: 21.993847 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false