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5-Bromoisatin
CAS: 87-48-9 | C8H4BrNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
87-48-9
Molecular Formula:
C8H4BrNO2
Molecular Mass:
226.03 g/mol
Names and Synonyms:
5-Bromoisatin
1H-Indole-2,3-dione, 5-bromo-
Indole-2,3-dione, 5-bromo-
Isatin, 5-bromo-
5-Bromo-1H-indole-2,3-dione
5-Bromoindole-2,3-dione
5-Bromoisatin
5-Bromo-2,3-indolinedione
NSC 4980
5-Bromo-2,3-dihydro-1H-indole-2,3-dione
Identifiers:
SMILES:
O=C1Nc2ccc(Br)cc2C1=O
InChI:
InChI=1S/C8H4BrNO2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3H,(H,10,11,12)
Key Properties
Melting Point
255 °C @ Solvent: Ethanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.03 g/mol | CAS Common Chemistry |
| 226.02899999999997 g/mol | RDKit | |
| 224.942540468 g/mol | RDKit | |
| Canonical SMILES | O=C1NC2=CC=C(Br)C=C2C1=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H4BrNO2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3H,(H,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=MBVCESWADCIXJN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 255 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 5-Bromoisatin | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.17 Ų | RDKit |
| LogP | 1.5839 | RDKit |
| Molar Refractivity | 47.1022 | RDKit |
