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Molecule
Isatoic Anhydride
CAS: 118-48-9 · C8H5NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 118-48-9
- Molecular Formula
- C8H5NO3
- Molecular Mass
- 163.13 g/mol
Identifiers
CAS Registry Number
118-48-9
SMILES
O=c1oc(O)nc2ccccc12
InChI Key
TXJUTRJFNRYTHH-UHFFFAOYSA-N
InChI
InChI=1S/C8H5NO3/c10-7-5-3-1-2-4-6(5)9-8(11)12-7/h1-4H,(H,9,11)
Names and Synonyms
- Isatoic Anhydride Synonym
- 2H-3,1-Benzoxazine-2,4(1H)-dione Synonym
- Isatoic anhydride Synonym
- Isatoic acid anhydride Synonym
- Benzoic acid, 2-(carboxyamino)-, cyclic anhydride Synonym
- 2,4-Dioxo-1,2-dihydro-4H-3,1-benzoxazine Synonym
- 1,2-Dihydro-3,1-benzoxazine-2,4-dione Synonym
- 1H-Benz[d][1,3]oxazine-2,4-dione Synonym
- 3,1-Benzoxazine-2,4(1H)-dione Synonym
- NSC 104662 Synonym
- NSC 29555 Synonym
- 2,4-Dihydro-1H-3,1-benzoxazine-2,4-dione Synonym
- 1H-3,1-Benzoxazine-2,4-dione Synonym
- 2-Hydroxy-4H-3,1-benzoxazin-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.13 g/mol | CAS Common Chemistry |
| 163.13199999999998 g/mol | RDKit | |
| 163.132 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isatoic_anhydride | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(=O)C=2C=CC=CC2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H5NO3/c10-7-5-3-1-2-4-6(5)9-8(11)12-7/h1-4H,(H,9,11) | CAS Common Chemistry |
| InChI Key | InChIKey=TXJUTRJFNRYTHH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 243 °C (decomp) | CAS Common Chemistry |
| Name | Isatoic anhydride | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 0.8936 | RDKit |
| Molar Refractivity | 41.94380000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 163.02694302 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 = 163.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H5NO3.
