2-nitrobenzene-1,4-dicarbaldehyde

• ChemBase ID: 816278
• Molecular Formular: C8H5NO4
• Molecular Mass: 179.1296
• Monoisotopic Mass: 179.02185765
• SMILES: c1(c(cc(cc1)C=O)[N+](=O)[O-])C=O
• Canonical SMILES: O=Cc1ccc(c(c1)[N+](=O)[O-])C=O
• InChI: InChI=1S/C8H5NO4/c10-4-6-1-2-7(5-11)8(3-6)9(12)13/h1-5H
• InChIKey: XKJZDFJGFMPBBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitrobenzene-1,4-dicarbaldehyde
• IUPAC Traditional name: 2-nitrobenzene-1,4-dicarbaldehyde
• Synonyms: 2-NITROBENZENE-1,4-DICARBALDEHYDE

Database IDs

• CAS Number: 39909-72-3

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3382347
• LogD (pH = 7.4): 1.3382347
• Log P: 1.3382347
• Molar Refractivity: 45.5465 cm^3
• Polarizability: 16.09384 Å^3
• Polar Surface Area: 77.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%