2-(2H-1,3-benzodioxol-5-yl)-2-oxoacetaldehyde

• ChemBase ID: 813334
• Molecular Formular: C9H6O4
• Molecular Mass: 178.14154
• Monoisotopic Mass: 178.02660867
• SMILES: C(=O)(C=O)c1cc2c(OCO2)cc1
• Canonical SMILES: O=CC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C9H6O4/c10-4-7(11)6-1-2-8-9(3-6)13-5-12-8/h1-4H,5H2
• InChIKey: OUCBKIWZWGSDJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-2-oxoacetaldehyde
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-2-oxoacetaldehyde
• Synonyms: 2-(2H-1,3-BENZODIOXOL-5-YL)-2-OXOACETALDEHYDE

CALCULATED PROPERTIES

• Acid pKa: 14.324987
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2437974
• LogD (pH = 7.4): 1.2437974
• Log P: 1.2437974
• Molar Refractivity: 43.084 cm^3
• Polarizability: 16.668705 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%