2-(3-nitrophenyl)-2-oxoacetaldehyde

• ChemBase ID: 812628
• Molecular Formular: C8H5NO4
• Molecular Mass: 179.1296
• Monoisotopic Mass: 179.02185765
• SMILES: C(=O)(C=O)c1cc(ccc1)[N+](=O)[O-]
• Canonical SMILES: O=CC(=O)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C8H5NO4/c10-5-8(11)6-2-1-3-7(4-6)9(12)13/h1-5H
• InChIKey: PPDGMLLCCLUIKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-nitrophenyl)-2-oxoacetaldehyde
• IUPAC Traditional name: 2-(3-nitrophenyl)-2-oxoacetaldehyde
• Synonyms: (3-NITROPHENYL)-OXO-ACETALDEHYDE

Database IDs

• CAS Number: 6890-77-3

CALCULATED PROPERTIES

• Acid pKa: 13.781197
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5605482
• LogD (pH = 7.4): 1.5605481
• Log P: 1.5605482
• Molar Refractivity: 43.6376 cm^3
• Polarizability: 16.104427 Å^3
• Polar Surface Area: 77.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%