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Molecule
2,1,3-Benzoxadiazol-4-Amine
CAS: 767-63-5 · C6H5N3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 767-63-5
- Molecular Formula
- C6H5N3O
- Molecular Mass
- 135.13 g/mol
Identifiers
CAS Registry Number
767-63-5
SMILES
Nc1cccc2nonc12
InChI Key
IPCMVRZVNJHUHR-UHFFFAOYSA-N
InChI
InChI=1S/C6H5N3O/c7-4-2-1-3-5-6(4)9-10-8-5/h1-3H,7H2
Names and Synonyms
- 2,1,3-Benzoxadiazol-4-Amine Synonym
- 2,1,3-Benzoxadiazol-4-amine Synonym
- Benzofurazan, 4-amino- Synonym
- 4-Benzofurazanamine Synonym
- 4-Aminobenzofurazan Synonym
- 4-Amino-2,1,3-benzoxadiazole Synonym
- 2,1,3-Benzooxadiazol-4-ylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.13 g/mol | CAS Common Chemistry |
| 135.126 g/mol | RDKit | |
| 136.134 g/mol | chempirical lib | |
| 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 |
| 59.97 Ų | chempirical lib | |
| LogP | 0.8049999999999999 | RDKit |
| 0.805 | RDKit | |
| Molar Refractivity | 36.2164 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 135.04326178 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 135.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5N3O.
