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Molecule
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 Mass
- 133.15 g/mol
Identifiers
CAS Registry Number
13351-73-0
SMILES
Cn1nnc2ccccc21
InChI Key
HXQHRUJXQJEGER-UHFFFAOYSA-N
InChI
InChI=1S/C7H7N3/c1-10-7-5-3-2-4-6(7)8-9-10/h2-5H,1H3
Names and Synonyms
- 1-Methylbenzotriazole Synonym
- 1H-Benzotriazole, 1-methyl- Synonym
- 1-Methyl-1H-benzotriazole Synonym
- 1-Methylbenzotriazole Synonym
- 1-Methyl-1,2,3-benzotriazole Synonym
- NSC 11743 Synonym
- 1-Methyl-1H-benzo[d][1,2,3]triazole Synonym
- 1-Methyl-1H-1,2,3-benzotriazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 133.15 g/mol | CAS Common Chemistry |
| 133.15399999999997 g/mol | RDKit | |
| 133.154 g/mol | RDKit | |
| 134.162 g/mol | chempirical lib | |
| Boiling Point | 270.5 °C | CAS Common Chemistry |
| Canonical SMILES | N1=NN(C=2C=CC=CC12)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H7N3/c1-10-7-5-3-2-4-6(7)8-9-10/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HXQHRUJXQJEGER-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 64.5 °C | CAS Common Chemistry |
| Name | 1-Methylbenzotriazole | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 30.71 Ų | RDKit |
| LogP | 0.9682999999999999 | RDKit |
| 0.9683 | RDKit | |
| Molar Refractivity | 38.50900000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| Exact Mass | 133.063997224 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 133.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7N3.
