2-(furan-2-yl)-2-oxoacetaldehyde

• ChemBase ID: 815968
• Molecular Formular: C6H4O3
• Molecular Mass: 124.09416
• Monoisotopic Mass: 124.01604399
• SMILES: C(=O)(C=O)c1occc1
• Canonical SMILES: O=CC(=O)c1ccco1
• InChI: InChI=1S/C6H4O3/c7-4-5(8)6-2-1-3-9-6/h1-4H
• InChIKey: LPLMJMMVZNCODI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-2-oxoacetaldehyde
• IUPAC Traditional name: 2-(furan-2-yl)-2-oxoacetaldehyde
• Synonyms: 2-(2-FURYL)-2-OXO-ACETALDEHYDE

Database IDs

• CAS Number: 17090-71-0

CALCULATED PROPERTIES

• Acid pKa: 12.555892
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.68081063
• LogD (pH = 7.4): 0.68080825
• Log P: 0.68081063
• Molar Refractivity: 29.708 cm^3
• Polarizability: 11.094684 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%