Introduction：Basic information about 4-Chloro-3,5-dinitrobenzoic acid CAS 118-97-8, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.
4-Chloro-3,5-dinitrobenzoic acid Basic information
| Product Name: | 4-Chloro-3,5-dinitrobenzoic acid |
| Synonyms: | TIMTEC-BB SBB003176;CBI-BB ZERO/005300;4-chloro-3,5-dinitrobenzoate;4-chloro-3,5-dinitro-benzoicaci;RARECHEM AL BO 0221;LABOTEST-BB LT00117948;AKOS 212-81;3,5-DINITRO-4-CHLOROBENZOIC ACID |
| CAS: | 118-97-8 |
| MF: | C7H3ClN2O6 |
| MW: | 246.56 |
| EINECS: | 204-290-1 |
| Product Categories: | Organic acids;C7;Carbonyl Compounds;Carboxylic Acids;1 |
| Mol File: | 118-97-8.mol |
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4-Chloro-3,5-dinitrobenzoic acid Chemical Properties
| Melting point | 159-162 °C (lit.) |
| Boiling point | 315°C |
| density | 1.9543 (rough estimate) |
| refractive index | 1.6500 (estimate) |
| Fp | 186°C |
| storage temp. | Sealed in dry,2-8°C |
| solubility | soluble in Methanol |
| pka | 2?+-.0.10(Predicted) |
| form | powder to crystal |
| color | Light orange to Yellow to Green |
| BRN | 668253 |
| InChI | InChI=1S/C7H3ClN2O6/c8-6-4(9(13)14)1-3(7(11)12)2-5(6)10(15)16/h1-2H,(H,11,12) |
| InChIKey | PCTFIHOVQYYAMH-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC([N+]([O-])=O)=C(Cl)C([N+]([O-])=O)=C1 |
| CAS DataBase Reference | 118-97-8(CAS DataBase Reference) |
| EPA Substance Registry System | Benzoic acid, 4-chloro-3,5-dinitro- (118-97-8) |
Safety Information
| Hazard Codes | Xi,E |
| Risk Statements | 38-36/37/38-36/38-2 |
| Safety Statements | 28-24/25-22-35-26 |
| WGK Germany | 3 |
| Hazard Note | Irritant |
| TSCA | TSCA listed |
| HS Code | 29163990 |
| Storage Class | 4.1A - Other explosive hazardous materials |
| Hazard Classifications | Eye Irrit. 2
Skin Irrit. 2 |
4-Chloro-3,5-dinitrobenzoic acid Usage And Synthesis
| Chemical Properties | yellow crystals |
| Uses | 4-Chloro-3,5-dinitrobenzoic-15N2 Acid is an intermediate in synthesizing Lodoxamide-15N2,d2 (L469367), a labelled form of Lodoxamide. It is an antiallergic drug that acts as a mast cell stabilizer. It is effective in the treatment of allergic conjunctivitis and in decreasing vascular permeability. |
| Hazard | irritant |
| Synthesis | The synthesis of 4-Chloro-3,5-dinitrobenzoic acid is as follows:
4-chloro-benzoic acid (20 g, 0.128 mol) was dissolved in H2SO4 (d = 1.835 g/mL, 300 mL) at80 C, and KNO3 (66 g, 0.65 mol) was added. The reaction mixture was heated to 125 C using ahigh-pressure flask and kept for 2 h, after which the reaction was cooled to rt and poured onto ice.The yield of 4-Chloro-3,5-dinitrobenzoic acid was 28 g (89%) .
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| Purification Methods | Crystallise the acid from EtOH/ H2O, EtOH or *C6H6. The 1:1 naphthalene complex (by fusing various ratios of ingredients and recrystallising from EtOH) has m 122o. [Beilstein 9 H 416, 9 III 1953, 9 IV 1360.] |
4-Chloro-3,5-dinitrobenzoic acid Preparation Products And Raw materials
| Raw materials | Sulfuric acid-->Nitric acid-->4-Chlorobenzoic acid |
| Preparation Products | 3,5-Dinitro-4-[[4-(phenylamino)-3-(sodiosulfo)phenyl]amino]benzoic acid-->4-DIMETHYLAMINO-3,5-DINITROBENZOIC ACID-->4-AMINO-3,5-DINITROBENZOIC ACID |
