2-acetyl-3H-benzo[f]chromen-3-one

• ChemBase ID: 73347
• Molecular Formular: C15H10O3
• Molecular Mass: 238.2381
• Monoisotopic Mass: 238.06299418
• SMILES: o1c2c(c3c(cccc3)cc2)cc(c1=O)C(=O)C
• Canonical SMILES: CC(=O)c1cc2c(oc1=O)ccc1c2cccc1
• InChI: InChI=1S/C15H10O3/c1-9(16)12-8-13-11-5-3-2-4-10(11)6-7-14(13)18-15(12)17/h2-8H,1H3
• InChIKey: UAMPJVJAALGMNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetyl-3H-benzo[f]chromen-3-one
• IUPAC Traditional name: 2-acetylbenzo[f]chromen-3-one
• Synonyms: 3-Acetylbenzo[f]coumarin; 2-acetyl-3H-benzo[f]chromen-3-one

Database IDs

• MDL Number: MFCD00445975
• PubChem SID: 162038267
• PubChem CID: 748172

CALCULATED PROPERTIES

• Acid pKa: 18.373215
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.689705
• LogD (pH = 7.4): 2.689705
• Log P: 2.689705
• Molar Refractivity: 67.6242 cm^3
• Polarizability: 26.968355 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant