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Molecule
5,6-Dimethyl-1H-Benzotriazole
CAS: 4184-79-6 · C8H9N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4184-79-6
- Molecular Formula
- C8H9N3
- Molecular Mass
- 147.18 g/mol
Identifiers
CAS Registry Number
4184-79-6
SMILES
Cc1cc2nn[nH]c2cc1C
InChI Key
MVPKIPGHRNIOPT-UHFFFAOYSA-N
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)
Names and Synonyms
- 5,6-Dimethyl-1H-Benzotriazole Systematic Name
- 1H-Benzotriazole, 5,6-dimethyl- Synonym
- Benzotriazole, 5,6-dimethyl- Synonym
- 5,6-Dimethyl-1H-benzotriazole Synonym
- 5,6-Dimethylbenzotriazole Synonym
- 5,6-Dimethyl-1,2,3-benzotriazole Synonym
- NSC 62005 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 147.18 g/mol | CAS Common Chemistry |
| 147.181 g/mol | RDKit | |
| 148.189 g/mol | chempirical lib | |
| Canonical SMILES | N1=NC=2C=C(C(=CC2N1)C)C | CAS Common Chemistry |
| 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) | CAS Common Chemistry |
| InChI Key | InChIKey=MVPKIPGHRNIOPT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 156-157 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | 5,6-Dimethyl-1H-benzotriazole | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 41.57 Ų | RDKit |
| LogP | 1.5747399999999998 | RDKit |
| 1.5747 | RDKit | |
| Molar Refractivity | 43.36270000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 147.079647288 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 147.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9N3.
