2,4,6-trinitrobenzene-1,3-diol

• ChemBase ID: 129636
• Molecular Formular: C6H3N3O8
• Molecular Mass: 245.10332
• Monoisotopic Mass: 244.99201407
• SMILES: c1c(c(c(c(c1[N+](=O)[O-])O)[N+](=O)[O-])O)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1O)[N+](=O)[O-])O
• InChI: InChI=1S/C6H3N3O8/c10-5-2(7(12)13)1-3(8(14)15)6(11)4(5)9(16)17/h1,10-11H
• InChIKey: IXHMHWIBCIYOAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trinitrobenzene-1,3-diol
• IUPAC Traditional name: styphnic acid
• Synonyms: Styphnic acid

Database IDs

• CAS Number: 82-71-3
• PubChem SID: 162223925
• PubChem CID: 6721
• Chemspider ID: 6465
• Wikipedia Title: Styphnic_acid

CALCULATED PROPERTIES

• Acid pKa: 1.2526646
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -2.290141
• LogD (pH = 7.4): -2.3072784
• Log P: 1.1860677
• Molar Refractivity: 51.9939 cm^3
• Polarizability: 17.82089 Å^3
• Polar Surface Area: 177.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 °C
• Boiling Point: dec.
• Density: 1.829 g/cm^3

Safety Information

• UN Number: 0219 – Dry or wetted with < 20% water/alcohol; 0394 – Wetted with >= 20% water/alcohol