Back to Search
2,1,3-Benzoxadiazole-5-Carboxylic Acid
CAS: 19155-88-5 | C7H4N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19155-88-5
Molecular Formula:
C7H4N2O3
Molecular Mass:
164.12 g/mol
Names and Synonyms:
2,1,3-Benzoxadiazole-5-Carboxylic Acid
2,1,3-Benzoxadiazole-5-carboxylic acid
5-Benzofurazancarboxylic acid
Benzo[1,2,5]oxadiazole-5-carboxylic acid
Benzo[2,1,3]oxadiazole-5-carboxylic acid
Benzo[c][1,2,5]oxadiazole-5-carboxylic acid
Identifiers:
SMILES:
O=C(O)c1ccc2nonc2c1
InChI:
InChI=1S/C7H4N2O3/c10-7(11)4-1-2-5-6(3-4)9-12-8-5/h1-3H,(H,10,11)
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 | 164.12 g/mol | CAS Common Chemistry |
| 164.11999999999998 g/mol | RDKit | |
| 164.022191988 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC2=NON=C2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4N2O3/c10-7(11)4-1-2-5-6(3-4)9-12-8-5/h1-3H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=WZUFYJFTOVGJJT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,1,3-Benzoxadiazole-5-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 76.22 Ų | RDKit |
| LogP | 0.9209999999999998 | RDKit |
| Molar Refractivity | 38.7633 | RDKit |
