4-Chloro-3,5-dinitrobenzoic acid
- CAS NO.：118-97-8
- Empirical Formula: C7H3ClN2O6
- Molecular Weight: 246.56
- MDL number: MFCD00007080
- EINECS: 204-290-1
- SAFETY DATA SHEET (SDS)
- Update Date: 2024-08-24 19:19:26
What is 4-Chloro-3,5-dinitrobenzoic acid?
Chemical properties
yellow crystals
The Uses of 4-Chloro-3,5-dinitrobenzoic acid
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%) .
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.]
Properties of 4-Chloro-3,5-dinitrobenzoic acid
| Melting point: | 159-162 °C (lit.) |
| Boiling point: | 315°C |
| Density | 1.9543 (rough estimate) |
| refractive index | 1.6500 (estimate) |
| Flash point: | 186°C |
| storage temp. | Sealed in dry,2-8°C |
| solubility | soluble in Methanol |
| form | powder to crystal |
| pka | 2?+-.0.10(Predicted) |
| 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) |
| 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 for 4-Chloro-3,5-dinitrobenzoic acid
| Signal word | Warning |
| Pictogram(s) |
 Exclamation Mark Irritant GHS07 |
| GHS Hazard Statements |
H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation |
| Precautionary Statement Codes |
P264:Wash hands thoroughly after handling. P264:Wash skin thouroughly after handling. P280:Wear protective gloves/protective clothing/eye protection/face protection. P302+P352:IF ON SKIN: wash with plenty of soap and water. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. P332+P313:IF SKIN irritation occurs: Get medical advice/attention. P337+P313:IF eye irritation persists: Get medical advice/attention. |
Computed Descriptors for 4-Chloro-3,5-dinitrobenzoic acid
| InChIKey | PCTFIHOVQYYAMH-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC([N+]([O-])=O)=C(Cl)C([N+]([O-])=O)=C1 |
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product: 118-97-8 4-CHLORO-3,5-DINITRO BENZOIC ACID 99%
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