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Cas Database |
| Name |
5-Bromoisatin |
EINECS | 201-747-7 |
| CAS No. | 87-48-9 | Density | 1.826 g/cm3 |
| PSA | 46.17000 | LogP | 1.72190 |
| Solubility | N/A | Melting Point |
251-253 °C |
| Formula | C8H4BrNO2 | Boiling Point | 136ºC |
| Molecular Weight | 226.029 | Flash Point | N/A |
| Transport Information | UN 2811 | Appearance | Orange crystalline powder |
| Safety | 26-36/39-37/39-36 | Risk Codes | 37/38-41 |
| Molecular Structure |
|
Hazard Symbols |
 Xi
|
| Synonyms |
Indole-2,3-dione,5-bromo- (7CI,8CI);Isatin, 5-bromo- (6CI);5-Bromo-1H-indole-2,3-dione;5-Bromo-2,3-indolinedione;5-Bromoindole-2,3-dione;NSC 4980; |
Article Data | 106 |
5-Bromoisatin Synthetic route
- 66475-83-0
N-(4-bromophenyl)-2-(N-hydroximino)acetamide
- 87-48-9
5-Bromo-1H-indole-2,3-dione
| Conditions | Yield |
|---|---|
| With sulfuric acid at 60 - 80℃; for 0.166667h; | 96% |
| With sulfuric acid at 60 - 80℃; | 89% |
| With sulfuric acid at 70℃; for 0.00277778h; Microwave irradiation; | 88% |
- 20870-78-4
5-bromo-2-indolin-2-one
- 87-48-9
5-Bromo-1H-indole-2,3-dione
| Conditions | Yield |
|---|---|
| With oxygen; copper(II) acetate monohydrate; potassium carbonate In N,N-dimethyl-formamide at 50℃; under 760.051 Torr; for 0.5h; | 96% |
| With tert.-butylnitrite; oxygen In tetrahydrofuran at 50℃; under 760.051 Torr; for 24h; Schlenk technique; Inert atmosphere; | 85% |
| With oxygen; sodium iodide In tetrahydrofuran at 60℃; for 12h; Schlenk technique; chemoselective reaction; | 83% |
- 87-48-9
5-Bromo-1H-indole-2,3-dione
| Conditions | Yield |
|---|---|
| With N-iodo-succinimide; 1-hydroxy-3H-benz[d][1,2]iodoxole-1,3-dione In dimethyl sulfoxide at 25 - 35℃; for 7h; | 94% |
| Conditions | Yield |
|---|---|
| With bromine; acetic acid at 0℃; | 89.43% |
| With tribromo-isocyanuric acid In trifluoroacetic acid at 20℃; for 0.5h; | 85% |
| With N-Bromosuccinimide In acetonitrile at 20℃; for 96h; | 77% |
- 87-48-9
5-Bromo-1H-indole-2,3-dione
| Conditions | Yield |
|---|---|
| With copper(I) bromide In water; benzonitrile at 140℃; for 4h; Inert atmosphere; | 88% |
- 10075-50-0
5-bromo-1H-indole
- 87-48-9
5-Bromo-1H-indole-2,3-dione
| Conditions | Yield |
|---|---|
| With pyridinium chlorochromate In 1,2-dichloro-ethane at 80℃; for 2.5h; | 87% |
| With indium(III) chloride; 1-hydroxy-3H-benz[d][1,2]iodoxole-1,3-dione In water; acetonitrile at 80℃; for 2h; | 86% |
| With N-iodo-succinimide; 1-hydroxy-3H-benz[d][1,2]iodoxole-1,3-dione In dimethyl sulfoxide at 15 - 25℃; for 3h; | 86% |
- 22190-33-6
5-bromoindoline
- 87-48-9
5-Bromo-1H-indole-2,3-dione
| Conditions | Yield |
|---|---|
| With iodine pentoxide In dimethyl sulfoxide at 80℃; | 86% |
| With o-iodosobenzoic acid; oxygen In dimethyl sulfoxide at 80℃; for 12h; Green chemistry; | 78% |
| Conditions | Yield |
|---|---|
| With sodium chloride In water; acetonitrile at 50℃; for 2h; Green chemistry; | 85% |
- 182344-70-3
5-bromo-indole-1-carboxylic acid tert-butyl ester
B
- 87-48-9
5-Bromo-1H-indole-2,3-dione
| Conditions | Yield |
|---|---|
| With N-iodo-succinimide; 1-hydroxy-3H-benz[d][1,2]iodoxole-1,3-dione In dimethyl sulfoxide at 15 - 25℃; for 3h; | A 85% B 5% |
| Conditions | Yield |
|---|---|
| Stage #1: chloral hydrate; 4-bromo-aniline With sulfuric acid; hydroxylamine hydrochloride; sodium sulfate In water at 130℃; for 1h; Stage #2: With sulfuric acid at 50 - 70℃; for 1.5h; | 78% |
| With hydrogenchloride; hydroxylamine hydrochloride; sodium sulfate In water at 90℃; for 0.0833333h; | 67.2% |
| Stage #1: chloral hydrate; 4-bromo-aniline With hydrogenchloride; hydroxylamine hydrochloride; sodium sulfate In water Stage #2: With sulfuric acid at 60 - 80℃; | 67% |
5-Bromoisatin Specification
The 5-Bromoindole-2,3-dione with CAS registry number of 87-48-9 is also known as 5-Bromoisatin. The IUPAC name is 5-Bromo-1H-indole-2,3-dione. It belongs to product categories of Indole/indoline/oxindole; Indole and Indoline; Indane/Indanone and Derivatives; Indoles; Simple Indoles; Halogenated Heterocycles; Heterocyclic Building Blocks; IndolesBuilding Blocks. Its EINECS registry number is 201-747-7. In addition, the formula is C8H4BrNO2 and the molecular weight is 226.03. This chemical is a orange crystalline powder and should be sealed in cool, dry place.
Physical properties about 5-Bromoindole-2,3-dione are: (1)ACD/LogP: 1.33; (2)ACD/LogD (pH 5.5): 1.33; (3)ACD/LogD (pH 7.4): 1.31; (4)ACD/BCF (pH 5.5): 6.04; (5)ACD/BCF (pH 7.4): 5.78; (6)ACD/KOC (pH 5.5): 126.08; (7)ACD/KOC (pH 7.4): 120.73; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)Index of Refraction: 1.649; (11)Molar Refractivity: 45.11 cm3; (12)Molar Volume: 123.7 cm3; (13)Surface Tension: 58.4 dyne/cm; (14)Density: 1.826 g/cm3.
Preparation of 5-Bromoindole-2,3-dione: it is prepared by reaction of indole-2,3-dione. The reaction needs reagents N-bromosaccharin, SiO2 and solvent CH2Cl2 at the temperature of 20 °C for 12 hours. The yield is about 58%.
Uses of 5-Bromoindole-2,3-dione: it is used to produce 6-bromo-2-thiophen-2-yl-quinoline-4-carboxylic acid by reaction with 1-thiophen-2-yl-ethanone. The reaction occurs with solvents NaOH, water and other condition of heating for 2 hours. The yield is about 76%.
When you are using this chemical, please be cautious about it. As a chemical, it is irritating to respiratory system and skin. What's more, it has risk of serious damage to eyes. During using it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: C1=CC2=C(C=C1Br)C(=O)C(=O)N2
2. InChI: InChI=1S/C8H4BrNO2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3H,(H,10,11,12)
3. InChIKey: MBVCESWADCIXJN-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 437mg/kg (437mg/kg) | LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION | Pharmaceutical Chemistry Journal Vol. 15, Pg. 858, 1981. |
| mouse | LD50 | oral | 3430mg/kg (3430mg/kg) | BEHAVIORAL: EXCITEMENT BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 53(2), Pg. 93, 1988. |
| rat | LD50 | intraperitoneal | 680mg/kg (680mg/kg) | BEHAVIORAL: EXCITEMENT BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 53(2), Pg. 93, 1988. |
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