1-oxo-1,3-dihydro-2-benzofuran-5-carbaldehyde

• ChemBase ID: 798934
• Molecular Formular: C9H6O3
• Molecular Mass: 162.14214
• Monoisotopic Mass: 162.03169405
• SMILES: C1(=O)OCc2cc(ccc12)C=O
• Canonical SMILES: O=Cc1ccc2c(c1)COC2=O
• InChI: InChI=1S/C9H6O3/c10-4-6-1-2-8-7(3-6)5-12-9(8)11/h1-4H,5H2
• InChIKey: DBSGLQIKLWDTTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-oxo-1,3-dihydro-2-benzofuran-5-carbaldehyde
• IUPAC Traditional name: 1-oxo-3H-2-benzofuran-5-carbaldehyde
• Synonyms: 1,3-dihydro-1-oxo-5-Isobenzofurancarboxaldehyde

Database IDs

• CAS Number: 333333-34-9

CALCULATED PROPERTIES

• Acid pKa: 13.363104
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2404524
• LogD (pH = 7.4): 1.2404519
• Log P: 1.2404524
• Molar Refractivity: 43.2219 cm^3
• Polarizability: 15.933768 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%