Back to Search
5-Nitrobenzotriazole
CAS: 2338-12-7 | C6H4N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2338-12-7
Molecular Formula:
C6H4N4O2
Molecular Mass:
164.12 g/mol
Names and Synonyms:
5-Nitrobenzotriazole
1H-Benzotriazole, 6-nitro-
1H-Benzotriazole, 5-nitro-
Benzotriazole, 5-nitro-
6-Nitro-1H-benzotriazole
6-Nitrobenzotriazole
5-Nitrobenzotriazole
5-Nitro-1H-benzotriazole
NSC 3132
NSC 66476
Verzone N-BTA
5-Nitro-1H-benzo[d][1,2,3]triazole
Identifiers:
SMILES:
O=[N+]([O-])c1ccc2nn[nH]c2c1
InChI:
InChI=1S/C6H4N4O2/c11-10(12)4-1-2-5-6(3-4)8-9-7-5/h1-3H,(H,7,8,9)
Key Properties
Melting Point
217 °C
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 | 164.12 g/mol | CAS Common Chemistry |
| 164.124 g/mol | RDKit | |
| 164.033425368 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=CC=2N=NNC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4N4O2/c11-10(12)4-1-2-5-6(3-4)8-9-7-5/h1-3H,(H,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=AOCDQWRMYHJTMY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 217 °C | CAS Common Chemistry |
| Name | 5-Nitrobenzotriazole | 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 | 84.71000000000001 Ų | RDKit |
| LogP | 0.8660999999999999 | RDKit |
| Molar Refractivity | 40.5431 | RDKit |
