Back to Search
5-Chloroisatin
CAS: 17630-76-1 | C8H4ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17630-76-1
Molecular Formula:
C8H4ClNO2
Molecular Mass:
181.58 g/mol
Names and Synonyms:
5-Chloroisatin
1H-Indole-2,3-dione, 5-chloro-
Indole-2,3-dione, 5-chloro-
Isatin, 5-chloro-
5-Chloro-1H-indole-2,3-dione
5-Chloroisatin
5-Chloro-2,3-indoledione
5-Chloro-2,3-indolinedione
NSC 135811
Identifiers:
SMILES:
O=C1Nc2ccc(Cl)cc2C1=O
InChI:
InChI=1S/C8H4ClNO2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3H,(H,10,11,12)
Key Properties
Melting Point
207 °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 | 181.58 g/mol | CAS Common Chemistry |
| 181.57799999999997 g/mol | RDKit | |
| 180.993056048 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 44.412200000000006 | RDKit |
