4,6-dinitrobenzene-1,2,3-triol

• ChemBase ID: 137834
• Molecular Formular: C6H4N2O7
• Molecular Mass: 216.10516
• Monoisotopic Mass: 216.00185048
• SMILES: c1c(c(c(c(c1[N+](=O)[O-])O)O)O)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1O)O)O
• InChI: InChI=1S/C6H4N2O7/c9-4-2(7(12)13)1-3(8(14)15)5(10)6(4)11/h1,9-11H
• InChIKey: JJPIRJNQXIJGPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dinitrobenzene-1,2,3-triol
• IUPAC Traditional name: 4,6-dinitrobenzene-1,2,3-triol
• Synonyms: 4,6-Dinitropyrogallol; 4,6-二硝基邻苯三酚

Database IDs

• CAS Number: 3264-71-9
• MDL Number: MFCD00082563
• PubChem SID: 162232095; 24862697
• PubChem CID: 4529307

CALCULATED PROPERTIES

• Acid pKa: 4.222747
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.5995219
• LogD (pH = 7.4): -2.577946
• Log P: 0.94251823
• Molar Refractivity: 46.6501 cm^3
• Polarizability: 16.378597 Å^3
• Polar Surface Area: 152.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209-211 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 26-27-28-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: (O2N)2C6H-1,2,3-(OH)3