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Molecule
5-Chloroisatoic Anhydride
CAS: 4743-17-3 · C8H4ClNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4743-17-3
- Molecular Formula
- C8H4ClNO3
- Molecular Mass
- 197.58 g/mol
Identifiers
CAS Registry Number
4743-17-3
SMILES
O=c1oc(O)nc2ccc(Cl)cc12
InChI Key
MYQFJMYJVJRSGP-UHFFFAOYSA-N
InChI
InChI=1S/C8H4ClNO3/c9-4-1-2-6-5(3-4)7(11)13-8(12)10-6/h1-3H,(H,10,12)
Names and Synonyms
- 5-Chloroisatoic Anhydride Synonym
- 2H-3,1-Benzoxazine-2,4(1H)-dione, 6-chloro- Synonym
- Isatoic anhydride, 5-chloro- Synonym
- 6-Chloro-2H-3,1-benzoxazine-2,4(1H)-dione Synonym
- 5-Chloroisatoic anhydride Synonym
- 6-Chloro-1,2-dihydro-4H-3,1-benzoxazine-2,4-dione Synonym
- 6-Chloro-1H-benzo[d][1,3]oxazine-2,4-dione Synonym
- NSC 139890 Synonym
- NSC 75847 Synonym
- 6-Chloro-2H-3,1-dihydrobenzoxazine-2,4-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.58 g/mol | CAS Common Chemistry |
| 197.57699999999997 g/mol | RDKit | |
| 197.577 g/mol | RDKit | |
| 197.574 g/mol | chempirical lib | |
| 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 |
| 58.89 Ų | chempirical lib | |
| LogP | 1.547 | RDKit |
| Molar Refractivity | 46.95380000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 196.987970668 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 = 197.58 g/mol. Edit any field — others recompute live.
