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5-Chloroisatoic Anhydride
CAS: 4743-17-3 | C8H4ClNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4743-17-3
Molecular Formula:
C8H4ClNO3
Molecular Mass:
197.58 g/mol
Names and Synonyms:
5-Chloroisatoic Anhydride
2H-3,1-Benzoxazine-2,4(1H)-dione, 6-chloro-
Isatoic anhydride, 5-chloro-
6-Chloro-2H-3,1-benzoxazine-2,4(1H)-dione
5-Chloroisatoic anhydride
6-Chloro-1,2-dihydro-4H-3,1-benzoxazine-2,4-dione
6-Chloro-1H-benzo[d][1,3]oxazine-2,4-dione
NSC 139890
NSC 75847
6-Chloro-2H-3,1-dihydrobenzoxazine-2,4-dione
Identifiers:
SMILES:
O=c1oc(O)nc2ccc(Cl)cc12
InChI:
InChI=1S/C8H4ClNO3/c9-4-1-2-6-5(3-4)7(11)13-8(12)10-6/h1-3H,(H,10,12)
Key Properties
Melting Point
278-281 °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 | 197.58 g/mol | CAS Common Chemistry |
| 197.57699999999997 g/mol | RDKit | |
| 196.987970668 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(=O)C2=CC(Cl)=CC=C2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H4ClNO3/c9-4-1-2-6-5(3-4)7(11)13-8(12)10-6/h1-3H,(H,10,12) | CAS Common Chemistry |
| InChI Key | InChIKey=MYQFJMYJVJRSGP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 278-281 °C | CAS Common Chemistry |
| Name | 5-Chloroisatoic anhydride | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 63.33 Ų | RDKit |
| LogP | 1.547 | RDKit |
| Molar Refractivity | 46.95380000000001 | RDKit |
