5-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)furan-2-carbaldehyde

• ChemBase ID: 311732
• Molecular Formular: C13H8O4
• Molecular Mass: 228.20022
• Monoisotopic Mass: 228.04225874
• SMILES: c1(oc(cc1)C=O)c1cc2C(=O)OCc2cc1
• Canonical SMILES: O=Cc1ccc(o1)c1ccc2c(c1)C(=O)OC2
• InChI: InChI=1S/C13H8O4/c14-6-10-3-4-12(17-10)8-1-2-9-7-16-13(15)11(9)5-8/h1-6H,7H2
• InChIKey: FIOXJOBCBWJAGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)furan-2-carbaldehyde
• IUPAC Traditional name: 5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-carbaldehyde
• Synonyms: 5-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)-2-furaldehyde

Database IDs

• CAS Number: 591212-74-7
• MDL Number: MFCD02907975

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8679255
• LogD (pH = 7.4): 1.8679255
• Log P: 1.8679255
• Molar Refractivity: 60.6265 cm^3
• Polarizability: 23.7332 Å^3
• Polar Surface Area: 56.51 Å^2