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5,7-Dichloroisatin
CAS: 6374-92-1 | C8H3Cl2NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6374-92-1
Molecular Formula:
C8H3Cl2NO2
Molecular Mass:
216.02 g/mol
Names and Synonyms:
5,7-Dichloroisatin
1H-Indole-2,3-dione, 5,7-dichloro-
Indole-2,3-dione, 5,7-dichloro-
Isatin, 5,7-dichloro-
5,7-Dichloro-1H-indole-2,3-dione
5,7-Dichloroisatin
NSC 26045
Identifiers:
SMILES:
O=C1Nc2c(Cl)cc(Cl)cc2C1=O
InChI:
InChI=1S/C8H3Cl2NO2/c9-3-1-4-6(5(10)2-3)11-8(13)7(4)12/h1-2H,(H,11,12,13)
Key Properties
Melting Point
313 °C @ Solvent: Acetic acid
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 |
| 216.023 g/mol | RDKit | |
| 214.954083696 g/mol | RDKit | |
| Canonical SMILES | O=C1NC=2C(Cl)=CC(Cl)=CC2C1=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H3Cl2NO2/c9-3-1-4-6(5(10)2-3)11-8(13)7(4)12/h1-2H,(H,11,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=AYGGQJHJRFZDFH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 313 °C @ Solvent: Acetic acid | CAS Common Chemistry |
| Name | 5,7-Dichloroisatin | 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 | 2.1281999999999996 | RDKit |
| Molar Refractivity | 49.422200000000004 | RDKit |
