2,4-dinitrobenzene-1-sulfonic acid

• ChemBase ID: 147749
• Molecular Formular: C6H4N2O7S
• Molecular Mass: 248.17016
• Monoisotopic Mass: 247.97392148
• SMILES: c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])S(=O)(=O)O
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1S(=O)(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C6H4N2O7S/c9-7(10)4-1-2-6(16(13,14)15)5(3-4)8(11)12/h1-3H,(H,13,14,15)
• InChIKey: OVOJUAKDTOOXRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dinitrobenzene-1-sulfonic acid
• IUPAC Traditional name: dinitrobenzenesulfonic acid
• Synonyms: 2,4-Dinitrobenzenesulfonic acid hydrate; 2,4-二硝基苯磺酸 水合物

Database IDs

• CAS Number: 698999-22-3
• MDL Number: MFCD00066017
• PubChem SID: 24879598; 162241932
• PubChem CID: 6959

CALCULATED PROPERTIES

• Acid pKa: -3.4144592
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.3422778
• LogD (pH = 7.4): -1.3422779
• Log P: 1.0341209
• Molar Refractivity: 51.3299 cm^3
• Polarizability: 19.139631 Å^3
• Polar Surface Area: 146.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-98 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• RID/ADR: UN 1759 8/PG 2

Product Information

• Linear Formula: (O2N)2C6H3SO3H · xH2O

DETAILS

Sigma Aldrich - 556971

Packaging
5, 25 g in glass bottle