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Molecule
5-Chloroisatin
CAS: 17630-76-1 · C8H4ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17630-76-1
- Molecular Formula
- C8H4ClNO2
- Molecular Mass
- 181.58 g/mol
Identifiers
CAS Registry Number
17630-76-1
SMILES
O=C1Nc2ccc(Cl)cc2C1=O
InChI Key
XHDJYQWGFIBCEP-UHFFFAOYSA-N
InChI
InChI=1S/C8H4ClNO2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3H,(H,10,11,12)
Names and Synonyms
- 5-Chloroisatin Synonym
- 1H-Indole-2,3-dione, 5-chloro- Synonym
- Indole-2,3-dione, 5-chloro- Synonym
- Isatin, 5-chloro- Synonym
- 5-Chloro-1H-indole-2,3-dione Synonym
- 5-Chloroisatin Synonym
- 5-Chloro-2,3-indoledione Synonym
- 5-Chloro-2,3-indolinedione Synonym
- NSC 135811 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.58 g/mol | CAS Common Chemistry |
| 181.57799999999997 g/mol | RDKit | |
| 181.578 g/mol | RDKit | |
| 181.575 g/mol | chempirical lib | |
| Canonical SMILES | O=C1NC2=CC=C(Cl)C=C2C1=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H4ClNO2/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=XHDJYQWGFIBCEP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 207 °C | CAS Common Chemistry |
| Name | 5-Chloroisatin | 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 | 1.4747999999999999 | RDKit |
| 1.4748 | RDKit | |
| Molar Refractivity | 44.412200000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 180.993056048 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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.
External Resources
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MW = 181.58 g/mol. Edit any field — others recompute live.
