2,4-dinitrobenzoic acid

• ChemBase ID: 89521
• Molecular Formular: C7H4N2O6
• Molecular Mass: 212.11646
• Monoisotopic Mass: 212.00693586
• SMILES: [N+](=O)(c1c(ccc(c1)[N+](=O)[O-])C(=O)O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C7H4N2O6/c10-7(11)5-2-1-4(8(12)13)3-6(5)9(14)15/h1-3H,(H,10,11)
• InChIKey: ZIIGSRYPZWDGBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dinitrobenzoic acid
• IUPAC Traditional name: 2,4-dinitrobenzoic acid
• Synonyms: 2,4-Dinitrobenzoic acid; 2,4-Dinitrobenzoic acid; 2,4-二硝基苯甲酸

Database IDs

• CAS Number: 1610-30-0; 610-30-0
• EC Number: 210-219-5
• MDL Number: MFCD00017006
• Beilstein Number: 658650
• PubChem SID: 24848224; 24866092; 162076401; 24869517
• PubChem CID: 11880

CALCULATED PROPERTIES

• Acid pKa: 0.73552835
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.9941062
• LogD (pH = 7.4): -2.0183525
• Log P: 1.5107971
• Molar Refractivity: 45.9552 cm^3
• Polarizability: 16.761707 Å^3
• Polar Surface Area: 123.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: dioxane: soluble50 mg/mL, clear
• Melting Point: 176-180 °C(lit.); 176-184 °C; 178-180°C; 178-184°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Irritant
• RTECS: DG9140500
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R:36/37/38
• Safety Statements: 26-36; 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: ≥99%; ≥95.0% (HPLC); 96%; 98%
• Grade: analytical standard, for environmental analysis; technical
• Linear Formula: (O2N)2C6H3CO2H

DETAILS

MP Biomedicals - 05202734

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02150960

Purity: ≥99%
Yellow crystalline powder
Useful dye intermediate.

Sigma Aldrich - 137952

Packaging
25 g in poly bottle