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2,1,3-Benzoxadiazol-4-Amine
CAS: 767-63-5 | C6H5N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
767-63-5
Molecular Formula:
C6H5N3O
Molecular Weight:
135.126 g/mol
Names and Synonyms:
2,1,3-Benzoxadiazol-4-Amine
2,1,3-Benzoxadiazol-4-amine
Benzofurazan, 4-amino-
4-Benzofurazanamine
4-Aminobenzofurazan
4-Amino-2,1,3-benzoxadiazole
2,1,3-Benzooxadiazol-4-ylamine
Identifiers:
SMILES:
Nc1cccc2nonc12
InChI:
InChI=1S/C6H5N3O/c7-4-2-1-3-5-6(4)9-10-8-5/h1-3H,7H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| cas-inchi-key | InChIKey=IPCMVRZVNJHUHR-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 110-111 °C @ Solvent: Benzene None | Legacy Database |
| cas-name | 2,1,3-Benzoxadiazol-4-amine None | Legacy Database |
| molecular_mass | 135.13 g/mol | Legacy Database |
| cas-canonical-smile | N=1ON=C2C1C=CC=C2N None | Legacy Database |
| cas-inchi | InChI=1S/C6H5N3O/c7-4-2-1-3-5-6(4)9-10-8-5/h1-3H,7H2 None | Legacy Database |
| LogP | 0.8049999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 135.126 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 135.04326178 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 64.94 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.2164 | RDKit |
