7-(2-oxopropoxy)-2H-chromen-2-one

• ChemBase ID: 311429
• Molecular Formular: C12H10O4
• Molecular Mass: 218.2054
• Monoisotopic Mass: 218.0579088
• SMILES: o1c2c(ccc1=O)ccc(c2)OCC(=O)C
• Canonical SMILES: CC(=O)COc1ccc2c(c1)oc(=O)cc2
• InChI: InChI=1S/C12H10O4/c1-8(13)7-15-10-4-2-9-3-5-12(14)16-11(9)6-10/h2-6H,7H2,1H3
• InChIKey: STOJMJQGRRERKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-oxopropoxy)-2H-chromen-2-one
• IUPAC Traditional name: 7-(2-oxopropoxy)chromen-2-one
• Synonyms: 7-(2-oxopropoxy)-2H-chromen-2-one

Database IDs

• CAS Number: 36914-75-7
• MDL Number: MFCD00449863

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4332972
• LogD (pH = 7.4): 1.4332972
• Log P: 1.4332972
• Molar Refractivity: 57.6475 cm^3
• Polarizability: 21.994772 Å^3
• Polar Surface Area: 52.6 Å^2