4,5-dinitrobenzene-1,2-diol

• ChemBase ID: 797971
• Molecular Formular: C6H4N2O6
• Molecular Mass: 200.10576
• Monoisotopic Mass: 200.00693586
• SMILES: Oc1cc(c(cc1O)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: Oc1cc([N+](=O)[O-])c(cc1O)[N+](=O)[O-]
• InChI: InChI=1S/C6H4N2O6/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2,9-10H
• InChIKey: ZUWVFOJZGCLEKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dinitrobenzene-1,2-diol
• IUPAC Traditional name: 4,5-dinitrobenzene-1,2-diol
• Synonyms: 4,5-Dinitrocatechol

Database IDs

• CAS Number: 77400-30-7

CALCULATED PROPERTIES

• Acid pKa: 5.6217585
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0048717
• LogD (pH = 7.4): -0.34872562
• Log P: 1.2460835
• Molar Refractivity: 42.6608 cm^3
• Polarizability: 15.654354 Å^3
• Polar Surface Area: 126.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%