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4-Hydroxybenzotriazole
CAS: 26725-51-9 | C6H5N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
26725-51-9
Molecular Formula:
C6H5N3O
Molecular Mass:
135.13 g/mol
Names and Synonyms:
4-Hydroxybenzotriazole
1H-Benzotriazol-7-ol
Benzotriazol-4-ol
4-Hydroxybenzotriazole
4-Hydroxy-1H-benzotriazole
1H-1,2,3-Benzotriazol-4-ol
1H-1,2,3-Benzotriazol-7-ol
2H-1,2,3-Benzotriazol-4-ol
1H-Benzotriazol-4-ol
Identifiers:
SMILES:
Oc1cccc2nn[nH]c12
InChI:
InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9)
Key Properties
Melting Point
215.5-217.5 °C @ Solvent: Water
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 | 135.13 g/mol | CAS Common Chemistry |
| 135.126 g/mol | RDKit | |
| 135.04326178 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=CC=2N=NNC12 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=JMTMSDXUXJISAY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 215.5-217.5 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 4-Hydroxybenzotriazole | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 61.800000000000004 Ų | RDKit |
| LogP | 0.6634999999999999 | RDKit |
| Molar Refractivity | 35.5535 | RDKit |
