2,4-dinitrobenzene-1-sulfonic acid dihydrate

• ChemBase ID: 103214
• Molecular Formular: C6H8N2O9S
• Molecular Mass: 284.20072
• Monoisotopic Mass: 283.99505085
• SMILES: O.O.OS(=O)(=O)c1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1S(=O)(=O)O)[N+](=O)[O-].O.O
• InChI: InChI=1S/C6H4N2O7S.2H2O/c9-7(10)4-1-2-6(16(13,14)15)5(3-4)8(11)12;;/h1-3H,(H,13,14,15);2*1H2
• InChIKey: NONUFBPOKYHACM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dinitrobenzene-1-sulfonic acid dihydrate
• IUPAC Traditional name: dinitrobenzenesulfonic acid dihydrate
• Synonyms: Kyselina-2,4-dinitrobenzenesulfonova; 2,4-DINITROBENZENESULFONIC ACID DIHYDRATE; 2,4-Dinitrobenzenesulfonic acid dihydrate; 2,4-二硝基苯磺酸 二水合物

Database IDs

• CAS Number: 89-02-1; 207234-00-2
• EC Number: 201-876-9
• MDL Number: MFCD00150961
• PubChem SID: 162090928
• PubChem CID: 2724588

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: 107-109°C
• Density: > 1.0 g/ml

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: DB6500000
• European Hazard Symbols: Corrosive (C)
• UN Number: 1759; 2585
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Australian Hazchem: 2X
• Risk Statements: 34; R:34
• Safety Statements: 26-36/37/39-45; S:26-27/28-36/37/39-46-64
• EU Classification: C4
• EU Hazard Identification Number: 8B
• Emergency Response Guidebook(ERG) Number: 153
• RID/ADR: UN 1759 8/PG 2

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C6H4N2O7S · 2H2O

DETAILS

MP Biomedicals - 02150959

Dihydrate
Used to prepare ether-soluble DNP derivatives of amino alcohols.

Sigma Aldrich - 381063

Application
The biotin end of photobiotin-labeled DNA is modified with a hapten derived from this product.1