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5-Bromo-2-Oxindole
CAS: 20870-78-4 | C8H6BrNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20870-78-4
Molecular Formula:
C8H6BrNO
Molecular Mass:
212.05 g/mol
Names and Synonyms:
5-Bromo-2-Oxindole
2H-Indol-2-one, 5-bromo-1,3-dihydro-
2-Indolinone, 5-bromo-
Oxindole, 5-bromo-
5-Bromo-1,3-dihydro-2H-indol-2-one
5-Bromo-2-oxindole
5-Bromo-1,3-dihydroindol-2-one
5-Bromooxindole
5-Bromo-2-oxo-2,3-dihydro-1H-indole
5-Bromo-2,3-dihydroindol-2-one
Identifiers:
SMILES:
O=C1Cc2cc(Br)ccc2N1
InChI:
InChI=1S/C8H6BrNO/c9-6-1-2-7-5(3-6)4-8(11)10-7/h1-3H,4H2,(H,10,11)
Key Properties
Melting Point
220-221 °C
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 | 212.05 g/mol | CAS Common Chemistry |
| 212.046 g/mol | RDKit | |
| 210.963275912 g/mol | RDKit | |
| Canonical SMILES | O=C1NC2=CC=C(Br)C=C2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6BrNO/c9-6-1-2-7-5(3-6)4-8(11)10-7/h1-3H,4H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=VIMNAEVMZXIKFL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 220-221 °C | CAS Common Chemistry |
| Name | 5-Bromo-2-oxindole | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.1 Ų | RDKit |
| LogP | 1.9437 | RDKit |
| Molar Refractivity | 46.47570000000001 | RDKit |
