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1-Methylbenzotriazole
CAS: 13351-73-0 | C7H7N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13351-73-0
Molecular Formula:
C7H7N3
Molecular Weight:
133.15399999999997 g/mol
Names and Synonyms:
1-Methylbenzotriazole
1H-Benzotriazole, 1-methyl-
1-Methyl-1H-benzotriazole
1-Methylbenzotriazole
1-Methyl-1,2,3-benzotriazole
NSC 11743
1-Methyl-1H-benzo[d][1,2,3]triazole
1-Methyl-1H-1,2,3-benzotriazole
Identifiers:
SMILES:
Cn1nnc2ccccc21
InChI:
InChI=1S/C7H7N3/c1-10-7-5-3-2-4-6(7)8-9-10/h2-5H,1H3
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 | 133.15399999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 133.063997224 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 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 | 30.71 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.9682999999999999 | RDKit |
| molecular_mass | 133.15 g/mol | Legacy Database |
| cas-boiling-point | 270.5 °C None | Legacy Database |
| cas-canonical-smile | N1=NN(C=2C=CC=CC12)C None | Legacy Database |
| cas-inchi | InChI=1S/C7H7N3/c1-10-7-5-3-2-4-6(7)8-9-10/h2-5H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=HXQHRUJXQJEGER-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 64.5 °C None | Legacy Database |
| cas-name | 1-Methylbenzotriazole None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.50900000000002 | RDKit |
