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5,6-Dimethyl-1H-Benzotriazole
CAS: 4184-79-6 | C8H9N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4184-79-6
Molecular Formula:
C8H9N3
Molecular Weight:
147.181 g/mol
Names and Synonyms:
5,6-Dimethyl-1H-Benzotriazole
NSC 62005
5,6-Dimethyl-1,2,3-benzotriazole
5,6-Dimethylbenzotriazole
5,6-Dimethyl-1H-benzotriazole
Benzotriazole, 5,6-dimethyl-
1H-Benzotriazole, 5,6-dimethyl-
Identifiers:
SMILES:
Cc1cc2nn[nH]c2cc1C
InChI:
InChI=1S/C8H9N3/c1-5-3-7-8(4-6(5)2)10-11-9-7/h3-4H,1-2H3,(H,9,10,11)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 147.181 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 147.079647288 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 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 | 41.57 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.5747399999999998 | RDKit |
| molecular_mass | 147.18 g/mol | Legacy Database |
| cas-canonical-smile | N1=NC=2C=C(C(=CC2N1)C)C None | Legacy Database |
| cas-inchi | InChI=1S/C8H9N3/c1-5-3-7-8(4-6(5)2)10-11-9-7/h3-4H,1-2H3,(H,9,10,11) None | Legacy Database |
| cas-inchi-key | InChIKey=MVPKIPGHRNIOPT-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 156-157 °C @ Solvent: Benzene None | Legacy Database |
| cas-name | 5,6-Dimethyl-1H-benzotriazole None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 43.36270000000002 | RDKit |
