4-methyl-2-oxo-2H-chromene-7-carbaldehyde

• ChemBase ID: 310711
• Molecular Formular: C11H8O3
• Molecular Mass: 188.17942
• Monoisotopic Mass: 188.04734412
• SMILES: c12oc(=O)cc(c1ccc(c2)C=O)C
• Canonical SMILES: O=Cc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C11H8O3/c1-7-4-11(13)14-10-5-8(6-12)2-3-9(7)10/h2-6H,1H3
• InChIKey: UBTIVCZWNKMKAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-oxo-2H-chromene-7-carbaldehyde
• IUPAC Traditional name: 4-methyl-2-oxochromene-7-carbaldehyde
• Synonyms: 4-methyl-2-oxo-2H-chromene-7-carbaldehyde

Database IDs

• CAS Number: 53183-53-2
• MDL Number: MFCD00582536

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.7952566
• LogD (pH = 7.4): 1.7952566
• Log P: 1.7952566
• Molar Refractivity: 52.4146 cm^3
• Polarizability: 19.438 Å^3
• Polar Surface Area: 43.37 Å^2
• H Acceptors: 2
• H Donor: 0