2-(4-nitrophenyl)-2-oxoacetaldehyde

• ChemBase ID: 103426
• Molecular Formular: C8H5NO4
• Molecular Mass: 179.1296
• Monoisotopic Mass: 179.02185765
• SMILES: [O-][N+](=O)c1ccc(cc1)C(=O)C=O
• Canonical SMILES: O=CC(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C8H5NO4/c10-5-8(11)6-1-3-7(4-2-6)9(12)13/h1-5H
• InChIKey: ILVKBBGIGNSVDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-nitrophenyl)-2-oxoacetaldehyde
• IUPAC Traditional name: 2-(4-nitrophenyl)-2-oxoacetaldehyde
• Synonyms: 4-NITROPHENYLGLYOXAL; p-NITROPHENYLGLYOXAL

Database IDs

• CAS Number: 4974-57-6
• PubChem SID: 162090859
• PubChem CID: 151242

CALCULATED PROPERTIES

• Acid pKa: 13.784415
• 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: 16.104807 Å^3
• Polar Surface Area: 77.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 02151763

Reagent for derivatizing guanido groups under mild conditions.
Color can be stabilized in 0.15 M sodium ascorbate and reaction monitored at 475 nm.

REFERENCES

• Yamasaki, R.B., Shimer, D.A. and Feeney, R.E., Anal. Biochem., III: 220-226 (1981).