Introduction：Basic information about 4,5-Dimethoxy-2-nitrobenzoic acid CAS 4998-07-6, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.
4,5-Dimethoxy-2-nitrobenzoic acid Basic information
| Product Name: | 4,5-Dimethoxy-2-nitrobenzoic acid |
| Synonyms: | 4,5-dimethoxy-2-nitrobenzoate;4,5-Dimethoxy-2-nitrobenzoic acid 99%;4-Nitroveratic acid;6-Nitroveratriceacid;RARECHEM AL BO 1523;2-NITRO-4,5-DIMETHOXYBENZOIC ACID;4,5-DIMETHOXY-2-NITROBENZOIC ACID;3,4-DIMETHOXY-6-NITROBENZOIC ACID |
| CAS: | 4998-07-6 |
| MF: | C9H9NO6 |
| MW: | 227.17 |
| EINECS: | 225-657-2 |
| Product Categories: | Aromatics;C9;Carbonyl Compounds;Carboxylic Acids;Organic acids;Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts |
| Mol File: | 4998-07-6.mol |
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4,5-Dimethoxy-2-nitrobenzoic acid Chemical Properties
| Melting point | 195-197 °C(lit.) |
| Boiling point | 368.87°C (rough estimate) |
| density | 1.4777 (rough estimate) |
| refractive index | 1.5800 (estimate) |
| storage temp. | Sealed in dry,Room Temperature |
| solubility | Acetonitrile (Slightly), DMSO (Slightly), Methanol (Slightly) |
| form | Crystalline Powder |
| pka | 2.34±0.25(Predicted) |
| color | Yellow |
| Water Solubility | Insoluble in water. Soluble in DMSO and methanol. Solubility in hot 1mol/L NaOH (almost transparency). |
| BRN | 2123903 |
| InChI | InChI=1S/C9H9NO6/c1-15-7-3-5(9(11)12)6(10(13)14)4-8(7)16-2/h3-4H,1-2H3,(H,11,12) |
| InChIKey | WWCMFGBGMJAJRX-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC(OC)=C(OC)C=C1[N+]([O-])=O |
| CAS DataBase Reference | 4998-07-6(CAS DataBase Reference) |
Safety Information
| Hazard Codes | Xi |
| Risk Statements | 36/37/38 |
| Safety Statements | 26-37/39 |
| WGK Germany | 3 |
| HS Code | 29189900 |
| Storage Class | 11 - Combustible Solids |
| Hazard Classifications | Eye Irrit. 2
Skin Irrit. 2
STOT SE 3 |
4,5-Dimethoxy-2-nitrobenzoic acid Usage And Synthesis
| Chemical Properties | Yellow crystalline powder |
| Uses | 4,5-Dimethoxy-2-nitrobenzoic acid was used in the synthesis of 4,5-dimethoxy-2-nitrobenzamide and 6,7-dimethoxyquinazoline derivatives. |
| Application | 4,5-dimethoxy-2-nitrobenzoic acid in the reaction with organotin oxides/halides yields the organotin carboxylates in anhydrous toluene. The resulting triorganotin carboxylates are one-dimensional polymers that are solid with trigonal bipyramidal geometry, while in solution, they are tetrahedral. Reaction of di-n-butyl tin oxide with 4,5-dimethoxy-2-nitrobenzoic acid yields Tetrabutylbis(4,5-dimethoxy-2-nitro benzoate)Distannoxane Dimer crystallizes as the usual dicarboxylatotetraorganodistannoxane dimer[1-2]. |
| General Description | 4,5-Dimethoxy-2-nitrobenzoic acid is a nitroaromatic compound. |
| Synthesis | In 3,4-dimethoxy-6-nitrobenzaldehyde (10 g)The reaction medium (20 mL of water, 30 mL of methanol)Acetic acid (3.5 mL), 30% hydrogen peroxide (9 mL)Stir well and add sodium chlorite (content 80%, 9g) in water (5mL); Stirring warming to about 50, monitoring the reaction, After the reaction was completed, sodium bisulfite (10.5 g) was added to quench the reaction, The solvent was evaporated to dryness, the product was dissolved in a solution of sodium hydroxide (6g × 10mL)Filtered to remove impurities, the filtrate was added sulfuric acid to pH 1 precipitated product, Filter and dry and obtained product 4,5-Dimethoxy-2-nitrobenzoic acid 10g (93% yield, high-performance liquid chromatography 99.5% purity).
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| References | [1] Farooq Ali Shah. “Synthesis, Characterization and Crystal Structure of Tetrabutylbis(4,5-dimethoxy-2-nitro benzoato)Distannoxane Dimer.” Journal of Chemical Crystallography 41 9 (2011).
[2] F. A. Shah. “Organotin(IV) complexes of 4,5-dimethoxy-2-nitrobenzoic acid: Synthesis, characterization, and biological activity.” Russian Journal of Coordination Chemistry 35 12 (2009). |
4,5-Dimethoxy-2-nitrobenzoic acid Preparation Products And Raw materials
| Raw materials | 6-Nitroveratraldehyde-->Methyl vanillate-->3,4-Dimethoxybenzyl alcohol-->4,5-DIMETHOXY-2-NITROBENZYL ALCOHOL-->Veratric Acid-->Sodium chlorite-->Methanol-->Acetic acid-->Hydrogen peroxide-->Water |
| Preparation Products | 1-BROMO-4,5-DIMETHOXY-2-NITROBENZENE-->2-Amino-4,5-dimethoxybenzoic acid-->4-Chloro-6,7-dimethoxyquinazoline-->JAK3 INHIBITOR I-->BenzaMide, N-[4-[2-(3,4-dihydro-6,7-diMethoxy-2(1H)-isoquinolinyl)ethyl]phenyl]-4,5-diMethoxy-2-nitro- |
