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4,6-Dichloro-1H-Indole-2,3-Dione
CAS: 18711-15-4 | C8H3Cl2NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18711-15-4
Molecular Formula:
C8H3Cl2NO2
Molecular Mass:
216.02 g/mol
Names and Synonyms:
4,6-Dichloro-1H-Indole-2,3-Dione
1H-Indole-2,3-dione, 4,6-dichloro-
Indole-2,3-dione, 4,6-dichloro-
4,6-Dichloro-1H-indole-2,3-dione
4,6-Dichloroisatin
4,6-Dichloro-2,3-indolinedione
Identifiers:
SMILES:
O=C1Nc2cc(Cl)cc(Cl)c2C1=O
InChI:
InChI=1S/C8H3Cl2NO2/c9-3-1-4(10)6-5(2-3)11-8(13)7(6)12/h1-2H,(H,11,12,13)
Key Properties
Melting Point
250 °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 | 216.02 g/mol | CAS Common Chemistry |
| 216.02299999999997 g/mol | RDKit | |
| 214.954083696 g/mol | RDKit | |
| Canonical SMILES | O=C1NC=2C=C(Cl)C=C(Cl)C2C1=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H3Cl2NO2/c9-3-1-4(10)6-5(2-3)11-8(13)7(6)12/h1-2H,(H,11,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=CGCVHJCZBIYRQC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 250 °C | CAS Common Chemistry |
| Name | 4,6-Dichloro-1H-indole-2,3-dione | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.1282000000000005 | RDKit |
| Molar Refractivity | 49.422200000000004 | RDKit |
