2-nitrobenzene-1,3-dicarboxylic acid

• ChemBase ID: 52955
• Molecular Formular: C8H5NO6
• Molecular Mass: 211.1284
• Monoisotopic Mass: 211.01168689
• SMILES: c1(cccc(c1[N+](=O)[O-])C(=O)O)C(=O)O
• Canonical SMILES: [O-][N+](=O)c1c(cccc1C(=O)O)C(=O)O
• InChI: InChI=1S/C8H5NO6/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15/h1-3H,(H,10,11)(H,12,13)
• InChIKey: CAHWDGJDQYAFHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitrobenzene-1,3-dicarboxylic acid
• IUPAC Traditional name: 2-nitrobenzene-1,3-dicarboxylic acid
• Synonyms: 2-Nitroisophthalic acid

Database IDs

• CAS Number: 21161-11-5
• MDL Number: MFCD00017007
• PubChem SID: 162057718
• PubChem CID: 88806

CALCULATED PROPERTIES

• Acid pKa: 1.1554686
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -5.492794
• LogD (pH = 7.4): -5.8249846
• Log P: 1.2283958
• Molar Refractivity: 46.8909 cm^3
• Polarizability: 17.172169 Å^3
• Polar Surface Area: 117.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%