Back to Search
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 Mass:
135.13 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
Key Properties
Melting Point
110-111 °C @ Solvent: Benzene
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 | 135.13 g/mol | CAS Common Chemistry |
| 135.126 g/mol | RDKit | |
| 135.04326178 g/mol | RDKit | |
| Canonical SMILES | N=1ON=C2C1C=CC=C2N | CAS Common Chemistry |
| InChI | InChI=1S/C6H5N3O/c7-4-2-1-3-5-6(4)9-10-8-5/h1-3H,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IPCMVRZVNJHUHR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 110-111 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | 2,1,3-Benzoxadiazol-4-amine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 64.94 Ų | RDKit |
| LogP | 0.8049999999999999 | RDKit |
| Molar Refractivity | 36.2164 | RDKit |
