5,7-dimethyl-4-oxo-4H-chromene-3-carbaldehyde

• ChemBase ID: 71409
• Molecular Formular: C12H10O3
• Molecular Mass: 202.206
• Monoisotopic Mass: 202.06299418
• SMILES: c12c(=O)c(coc1cc(cc2C)C)C=O
• Canonical SMILES: O=Cc1coc2c(c1=O)c(C)cc(c2)C
• InChI: InChI=1S/C12H10O3/c1-7-3-8(2)11-10(4-7)15-6-9(5-13)12(11)14/h3-6H,1-2H3
• InChIKey: MVKCOCQJKGTQAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethyl-4-oxo-4H-chromene-3-carbaldehyde
• IUPAC Traditional name: 5,7-dimethyl-4-oxochromene-3-carbaldehyde
• Synonyms: 5,7-Dimethyl-4-oxo-4H-chromene-3-carbaldehyde; 5,7-dimethyl-4-oxo-4H-chromene-3-carboxaldehyde

Database IDs

• MDL Number: MFCD00051509
• PubChem SID: 162036999
• PubChem CID: 522058

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1249502
• LogD (pH = 7.4): 2.1249502
• Log P: 2.1249502
• Molar Refractivity: 56.5194 cm^3
• Polarizability: 21.057695 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: >97%; 97%