2,6-dinitrobenzoic acid

• ChemBase ID: 797435
• Molecular Formular: C7H4N2O6
• Molecular Mass: 212.11646
• Monoisotopic Mass: 212.00693586
• SMILES: c1(C(=O)O)c(cccc1[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: OC(=O)c1c(cccc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C7H4N2O6/c10-7(11)6-4(8(12)13)2-1-3-5(6)9(14)15/h1-3H,(H,10,11)
• InChIKey: HKKWSIQQYJTJLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dinitrobenzoic acid
• IUPAC Traditional name: 2,6-dinitrobenzoic acid
• Synonyms: 2,6-Dinitrobenzoic acid

Database IDs

• CAS Number: 603-12-3

CALCULATED PROPERTIES

• Acid pKa: -0.3646151
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.0166683
• LogD (pH = 7.4): -2.0186453
• Log P: 1.5107971
• Molar Refractivity: 45.9552 cm^3
• Polarizability: 16.764933 Å^3
• Polar Surface Area: 123.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%