sodium 2,4-dinitrobenzene-1-sulfonate

• ChemBase ID: 112026
• Molecular Formular: C6H3N2NaO7S
• Molecular Mass: 270.15199
• Monoisotopic Mass: 269.95586573
• SMILES: [Na+].[O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1S(=O)(=O)[O-])[N+](=O)[O-].[Na+]
• InChI: InChI=1S/C6H4N2O7S.Na/c9-7(10)4-1-2-6(16(13,14)15)5(3-4)8(11)12;/h1-3H,(H,13,14,15);/q;+1/p-1
• InChIKey: GSBYVRKLPCSLNV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2,4-dinitrobenzene-1-sulfonate
• IUPAC Traditional name: potassium DNBS; sodium DNBS
• Synonyms: SODIUM-2,4-DINITRO BENZENE SULFONATE; Sodium 2,4-dinitrobenzenesulfonate; 2,4-Dinitrobenzenesulfonic acid sodium salt; 2,4-Dinitrobenzenesulfonic acid sodium salt; Sodium 2,4-dinitrobenzenesulfonate; 2,4-二硝基苯磺酸钠盐; 2,4-二硝基苯磺酸 钠盐; 2,4-二硝基苯磺酸钠

Database IDs

• CAS Number: 885-62-1
• EC Number: 212-943-7
• MDL Number: MFCD00007471
• Beilstein Number: 6676807
• PubChem SID: 162098154; 24855442; 24870074
• PubChem CID: 70168

CALCULATED PROPERTIES

• Acid pKa: -3.2632318
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -1.3422776
• LogD (pH = 7.4): -1.3422779
• Log P: 1.0341209
• Molar Refractivity: 48.1998 cm^3
• Polarizability: 19.038784 Å^3
• Polar Surface Area: 143.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >350 °C(lit.)
• Vapor Density: 9.3 (vs air)

Safety Information

• European Hazard Symbols: Toxic (T); Irritant (Xi)
• German water hazard class: 2; 3
• Risk Statements: 23/24/25-33-42/43; 36/37/38; R:36/37/38
• Safety Statements: 22-26-36/37/39-45; 26; 26-37; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Grade: technical grade
• Impurities: <10% 1-chloro-2,4-dinitrobenzene
• Linear Formula: (O2N)2C6H3SO3Na

DETAILS

MP Biomedicals - 05222247

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 259934

Packaging
5, 25 g in glass bottle