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| CAS No.: | 304-91-6 |
|---|---|
| Name: | 2-Iodosobenzoic acid |
| Article Data: | 31 |
| Molecular Structure: | |
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| Formula: | C7H5IO3 |
| Molecular Weight: | 264.019 |
| Synonyms: | Benzoicacid, o-iodoso- (6CI,7CI,8CI);2-Iodosylbenzoic acid;3H-1,2-Benziodoxol-1-ium, 3-oxo-, hydroxide;NSC 34548;o-Iodosobenzoic acid;o-Iodosylbenzoic acid; |
| EINECS: | 206-159-4 |
| Melting Point: | 230 °C (dec.)(lit.) |
| Solubility: | Insoluble in water. |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 54.37000 |
| LogP: | 1.87060 |
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Specification
This chemical is called 2-Iodosobenzoic acid, and it can also be named as benzoic acid, 2-iodosyl-. The CAS registry number of this chemical is 304-91-6. The classification codes of this chemical are Drug / Therapeutic Agent; Enzyme inhibitors, and its product categories are Hypervalent Iodine Compounds; Oxidation; Synthetic Organic Chemistry; Reagents for Chemical Cleavage of Proteins; Enzymatic and Chemical Protein Cleavage; Mass Spectrometry. In addition, this chemical should be stored at the temperature of −20 °C.
Other characteristics of the 2-Iodosobenzoic acid can be summarised as followings: (1)ACD/LogP: -1.93; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -4.47; (4)ACD/LogD (pH 7.4): -5.07; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 43.37 Å2.
Production method of this chemical: The 2-Iodosobenzoic acid could be obtained the reactant of 2-iodo-benzoic acid. This reaction needs the reagents of conc. H2SO4, potassium persulfate. The yield is 85 %. In addition, this reaction should be taken for 1 hour at the temperature of 5 °C.
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Uses of this chemical: The 1-azido-1H-1λ3-benzo[d][1,2]iodoxol-3-one could be obtained by the reactant of 2-Iodosobenzoic acid. This reaction needs the reagent of trimethylsilylazide, and the solvent of acetonitrile. The yield is 94 %. This reaction should be taken for 15 hours at the ambient temperature.
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When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin, so you should wear suitable protective clothing when you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1.SMILES: O=Ic1ccccc1C(=O)O
2.InChI: InChI=1/C7H5IO3/c9-7(10)5-3-1-2-4-6(5)8-11/h1-4H,(H,9,10)
3.InChIKey: IFPHDUVGLXEIOQ-UHFFFAOYAA
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 196mg/kg (196mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: REGIDITY BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) | Toxicology Letters. Vol. 45, Pg. 289, 1989. Link to PubMed |