2-(4-nitrophenyl)butanedioic acid

• ChemBase ID: 798030
• Molecular Formular: C10H9NO6
• Molecular Mass: 239.18156
• Monoisotopic Mass: 239.04298701
• SMILES: OC(=O)C(CC(=O)O)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: OC(=O)CC(c1ccc(cc1)[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C10H9NO6/c12-9(13)5-8(10(14)15)6-1-3-7(4-2-6)11(16)17/h1-4,8H,5H2,(H,12,13)(H,14,15)
• InChIKey: HGBMGRXIQJGDDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-nitrophenyl)butanedioic acid
• IUPAC Traditional name: 2-(4-nitrophenyl)butanedioic acid
• Synonyms: 2-(4-Nitro-phenyl)-succinic acid

Database IDs

• CAS Number: 21021-53-4

CALCULATED PROPERTIES

• Acid pKa: 3.1873167
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8939826
• LogD (pH = 7.4): -4.839295
• Log P: 1.2182915
• Molar Refractivity: 54.527 cm^3
• Polarizability: 20.814116 Å^3
• Polar Surface Area: 117.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%