2-hydroxy-3,5-dinitrobenzoic acid

• ChemBase ID: 86678
• Molecular Formular: C7H4N2O7
• Molecular Mass: 228.11586
• Monoisotopic Mass: 228.00185048
• SMILES: Oc1c(cc(cc1C(=O)O)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(C(=O)O)c(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C7H4N2O7/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-2,10H,(H,11,12)
• InChIKey: LWFUFLREGJMOIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3,5-dinitrobenzoic acid
• IUPAC Traditional name: 3,5-dinitrosalicylic acid
• Synonyms: DNS; 3,5-Dinitrosalicylic acid; 3,5-Dinitro-2-hydroxybenzoic acid; 3,5-DINITROSALICYLIC ACID; 2-Hydroxy-3,5-dinitrobenzoic acid; 3,5-Dinitrosalicylic acid; 3,5-Dinitro-2-hydroxybenzoic acid; 2-Hydroxy-3,5-dinitrobenzoic acid; 2-羟基-3,5-二硝基苯甲酸; 3,5-二硝基水杨酸

Database IDs

• CAS Number: 609-99-4
• EC Number: 210-204-3
• MDL Number: MFCD00007104
• Beilstein Number: 2220661
• PubChem SID: 24847877; 24893243; 162073794
• PubChem CID: 11873
• CHEBI ID: 53648
• Chemspider ID: 11380
• KEGG ID: C11319
• Wikipedia Title: 3,5-Dinitrosalicylic_acid

CALCULATED PROPERTIES

• Acid pKa: 1.5732867
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.6080196
• LogD (pH = 7.4): -3.4980826
• Log P: 1.8572317
• Molar Refractivity: 47.9361 cm^3
• Polarizability: 17.481073 Å^3
• Polar Surface Area: 143.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: soluble in ethanol, diethyl ether, benzene; soluble in water
• Apperance: yellow needles or plates
• Melting Point: 168°C; 168-172 °C; 168-172 °C(lit.); 169-173°C; 169-174°C; 182°C

Safety Information

• Storage Warning: Irritant
• RTECS: VO2965000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 22-37/38; R:22-36/37/38
• Safety Statements: 22-24/25; 26-36/37-60; S:25-26-36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H315-H335
• GHS Precautionary statements: P261; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (T); 97%; 97+%; 98%
• Grade: purum
• Linear Formula: (O2N)2C6H2-2-(OH)CO2H

DETAILS

Sigma Aldrich - D0550

包装
10, 25, 100, 500 g in glass bottle
Application
Used in colorimetric determination of reducing sugars1,2 and to analyze glycosidase (glycoside hydrolase) activity by quantitation of enzymatically released reducing sugar. The dinitrosalicylic acid method has been compared to the Nelson-Somogi colorimetric method.3,4

Sigma Aldrich - 128848

Packaging
100, 500 g in poly bottle
5 g in glass bottle
Application
Reagent for the preparation of oxazolines from amino alcohols1 and for the spectrophotometric determination of ampicillin.2