3-acetyl-7-methyl-2H-chromen-2-one

• ChemBase ID: 36442
• Molecular Formular: C12H10O3
• Molecular Mass: 202.206
• Monoisotopic Mass: 202.06299418
• SMILES: c1c(cc2c(c1)cc(c(=O)o2)C(=O)C)C
• Canonical SMILES: Cc1ccc2c(c1)oc(=O)c(c2)C(=O)C
• InChI: InChI=1S/C12H10O3/c1-7-3-4-9-6-10(8(2)13)12(14)15-11(9)5-7/h3-6H,1-2H3
• InChIKey: UBRNWFAJPPGJGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-7-methyl-2H-chromen-2-one
• IUPAC Traditional name: 3-acetyl-7-methylchromen-2-one
• Synonyms: 3-Acetyl-7-methyl-2H-chromen-2-one

Database IDs

• CAS Number: 20280-93-7
• MDL Number: MFCD01731853
• PubChem SID: 160999749
• PubChem CID: 30091

CALCULATED PROPERTIES

• Acid pKa: 18.37407
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2136495
• LogD (pH = 7.4): 2.2136495
• Log P: 2.2136495
• Molar Refractivity: 56.2152 cm^3
• Polarizability: 21.2196 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false