Back to Search
Isatoic Anhydride
CAS: 118-48-9 | C8H5NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
118-48-9
Molecular Formula:
C8H5NO3
Molecular Mass:
163.13 g/mol
Names and Synonyms:
Isatoic Anhydride
2H-3,1-Benzoxazine-2,4(1H)-dione
Isatoic anhydride
Isatoic acid anhydride
Benzoic acid, 2-(carboxyamino)-, cyclic anhydride
2,4-Dioxo-1,2-dihydro-4H-3,1-benzoxazine
1,2-Dihydro-3,1-benzoxazine-2,4-dione
1H-Benz[d][1,3]oxazine-2,4-dione
3,1-Benzoxazine-2,4(1H)-dione
NSC 104662
NSC 29555
2,4-Dihydro-1H-3,1-benzoxazine-2,4-dione
1H-3,1-Benzoxazine-2,4-dione
2-Hydroxy-4H-3,1-benzoxazin-4-one
Identifiers:
SMILES:
O=c1oc(O)nc2ccccc12
InChI:
InChI=1S/C8H5NO3/c10-7-5-3-1-2-4-6(5)9-8(11)12-7/h1-4H,(H,9,11)
Key Properties
Melting Point
243 °C (decomp)
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 | 163.13 g/mol | CAS Common Chemistry |
| 163.13199999999998 g/mol | RDKit | |
| 163.02694302 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 |
| LogP | 0.8936 | RDKit |
| Molar Refractivity | 41.94380000000002 | RDKit |
