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| CAS No.: | 20780-72-7 |
|---|---|
| Name: | 4-BROMOISATIN |
| Article Data: | 29 |
| Molecular Structure: | |
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| Formula: | C8H4BrNO2 |
| Molecular Weight: | 226.029 |
| Synonyms: | Indole-2,3-dione,4-bromo- (8CI);Isatin, 4-bromo- (6CI);4-Bromo-1H-indole-2,3-dione;4-Bromoindole-2,3-dione;AC1NBW3T;AC1Q24HW;ZINC02509229; |
| EINECS: | 640-250-3 |
| Density: | 1.826 g/cm3 |
| Melting Point: | 253-256 °C |
| Hazard Symbols: |
 Xi
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| PSA: | 46.17000 |
| LogP: | 1.72190 |
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Specification
The 4-Bromoisatin with CAS registry number of 20780-72-7 is also known as 1H-Indole-2,3-dione,4-bromo-. The IUPAC name is 4-Bromo-1H-indole-2,3-dione. It belongs to product categories of Halides; Indoline & Oxindole; Indoles; Simple Indoles; Fused Ring Systems. In addition, the formula is C8H4BrNO2 and the molecular weight is 226.03.
Physical properties about 4-Bromoisatin 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): 5.77; (6)ACD/KOC (pH 5.5): 126.08; (7)ACD/KOC (pH 7.4): 120.52; (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.
You can still convert the following datas into molecular structure:
1. SMILES: Brc1cccc2c1C(=O)C(=O)N2
2. InChI: InChI=1/C8H4BrNO2/c9-4-2-1-3-5-6(4)7(11)8(12)10-5/h1-3H,(H,10,11,12)
3. InChIKey: ITRAKBJPMLKWIW-UHFFFAOYAT
4. Std. InChI: InChI=1S/C8H4BrNO2/c9-4-2-1-3-5-6(4)7(11)8(12)10-5/h1-3H,(H,10,11,12)
5. Std. InChIKey: ITRAKBJPMLKWIW-UHFFFAOYSA-N