2,4-dinitrobenzene-1-sulfonic acid hydrate

• ChemBase ID: 295699
• Molecular Formular: C6H6N2O8S
• Molecular Mass: 266.18544
• Monoisotopic Mass: 265.98448616
• SMILES: c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])S(=O)(=O)O.O
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1S(=O)(=O)O)[N+](=O)[O-].O
• InChI: InChI=1S/C6H4N2O7S.H2O/c9-7(10)4-1-2-6(16(13,14)15)5(3-4)8(11)12;/h1-3H,(H,13,14,15);1H2
• InChIKey: GWGBNENHEGYJSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 89-02-1
• EC Number: 201-876-9
• MDL Number: MFCD00150961
• PubChem SID: 180681230
• PubChem CID: 16217154

CALCULATED PROPERTIES

• Acid pKa: -3.2632318
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.3422776
• LogD (pH = 7.4): -1.3422779
• Log P: 1.0341209
• Molar Refractivity: 49.3215 cm^3
• Polarizability: 19.139631 Å^3
• Polar Surface Area: 140.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-109°C

Safety Information

• RTECS: DB6500000
• European Hazard Symbols: Corrosive (C)
• UN Number: UN2585
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 98%