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Molecule
5,7-Dichloroisatin
CAS: 6374-92-1 · C8H3Cl2NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6374-92-1
- Molecular Formula
- C8H3Cl2NO2
- Molecular Mass
- 216.02 g/mol
Identifiers
CAS Registry Number
6374-92-1
SMILES
O=C1Nc2c(Cl)cc(Cl)cc2C1=O
InChI Key
AYGGQJHJRFZDFH-UHFFFAOYSA-N
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)
Names and Synonyms
- 5,7-Dichloroisatin Systematic Name
- 1H-Indole-2,3-dione, 5,7-dichloro- Synonym
- Indole-2,3-dione, 5,7-dichloro- Synonym
- Isatin, 5,7-dichloro- Synonym
- 5,7-Dichloro-1H-indole-2,3-dione Synonym
- 5,7-Dichloroisatin Synonym
- NSC 26045 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.02 g/mol | CAS Common Chemistry |
| 216.023 g/mol | RDKit | |
| 216.017 g/mol | chempirical lib | |
| 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 |
| 2.1282 | RDKit | |
| Molar Refractivity | 49.422200000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 214.954083696 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 216.02 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H3Cl2NO2.
