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

• ChemBase ID: 804680
• Molecular Formular: C6H6O4
• Molecular Mass: 142.10944
• Monoisotopic Mass: 142.02660867
• SMILES: O.O=CC(=O)c1occc1
• Canonical SMILES: O=CC(=O)c1ccco1.O
• InChI: InChI=1S/C6H4O3.H2O/c7-4-5(8)6-2-1-3-9-6;/h1-4H;1H2
• InChIKey: FMKRZIPUYQOJJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-2-oxoacetaldehyde hydrate
• IUPAC Traditional name: 2-(furan-2-yl)-2-oxoacetaldehyde hydrate
• Synonyms: FURAN-2-YLGLYOXAL HYDRATE

Database IDs

• CAS Number: 20328-66-9

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%