2-Chloro-4-nitrobenzoic acid
- CAS NO.：99-60-5
- Empirical Formula: C7H4ClNO4
- Molecular Weight: 201.56
- MDL number: MFCD00007209
- EINECS: 202-771-0
- SAFETY DATA SHEET (SDS)
- Update Date: 2024-12-18 14:08:57
What is 2-Chloro-4-nitrobenzoic acid?
Chemical properties
light yellow to light green crystalline powder
The Uses of 2-Chloro-4-nitrobenzoic acid
The active pharmaceutical ingredient 2-chloro-4-nitrobenzoic acid (2c4n) is a potentially novel therapy for immunodeficiency diseases as an anti-viral and anti-cancer agent and is a dimorph in the solid state. 2c4n is a historically significant compound from a polymorphic point of view, as it was one of the samples used by Ebert and Gottlieb to show that polymorphs can be identified or differentiated through their IR spectra back in 1952[1].
References
[1] Andreas Lemmerer, Joel Bernstein, Catharine Esterhuysen. “Synthesis, characterization, and molecular modeling of a pharmaceutical co-crystal: (2-chloro-4-nitrobenzoic acid):(nicotinamide)?.” Journal of pharmaceutical sciences 99 9 (2010): 4054–4071.
Properties of 2-Chloro-4-nitrobenzoic acid
| Melting point: | 136-140 °C(lit.) |
| Boiling point: | 160.5°C (rough estimate) |
| Density | 1.5719 (rough estimate) |
| refractive index | 1.6000 (estimate) |
| storage temp. | Sealed in dry,Room Temperature |
| form | Crystalline Powder |
| pka | pK1: 1.96 (25°C) |
| color | Light yellow to light green |
| Water Solubility | 1 g/L (20 ºC) |
| BRN | 1912836 |
| InChI | InChI=1S/C7H4ClNO4/c8-6-3-4(9(12)13)1-2-5(6)7(10)11/h1-3H,(H,10,11) |
| CAS DataBase Reference | 99-60-5(CAS DataBase Reference) |
| EPA Substance Registry System | Benzoic acid, 2-chloro-4-nitro- (99-60-5) |
Safety information for 2-Chloro-4-nitrobenzoic acid
| Signal word | Danger |
| Pictogram(s) |
 Corrosion Corrosives GHS05  Exclamation Mark Irritant GHS07 |
| GHS Hazard Statements |
H315:Skin corrosion/irritation H318:Serious eye damage/eye irritation H319:Serious eye damage/eye irritation H335:Specific target organ toxicity, single exposure;Respiratory tract irritation |
| Precautionary Statement Codes |
P261:Avoid breathing dust/fume/gas/mist/vapours/spray. P264:Wash hands thoroughly after handling. P264:Wash skin thouroughly after handling. P280:Wear protective gloves/protective clothing/eye protection/face protection. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. P337+P313:IF eye irritation persists: Get medical advice/attention. |
Computed Descriptors for 2-Chloro-4-nitrobenzoic acid
| InChIKey | QAYNSPOKTRVZRC-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC=C([N+]([O-])=O)C=C1Cl |
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