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Hydroxybenzotriazole
CAS: 2592-95-2 | C6H5N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2592-95-2
Molecular Formula:
C6H5N3O
Molecular Mass:
135.13 g/mol
Names and Synonyms:
Hydroxybenzotriazole
1H-Benzotriazole, 1-hydroxy-
1-Hydroxy-1H-benzotriazole
Benzazimidol
1-Hydroxybenzotriazole
1-Hydroxy-1,2,3-benzotriazole
1H-Benzotriazol-1-ol
N-Hydroxybenzotriazole
N-Hydroxy-1,2,3-benzotriazole
1-Benzotriazolol
HOBt
1H-Benzo[d][1,2,3]triazol-1-ol
1-Hydroxy-1H-1,2,3-benzotriazole
1H-1,2,3-Benzotriazol-1-ol
Identifiers:
SMILES:
On1nnc2ccccc21
InChI:
InChI=1S/C6H5N3O/c10-9-6-4-2-1-3-5(6)7-8-9/h1-4,10H
Key Properties
Melting Point
110 °C
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 |
| 135.12599999999998 g/mol | RDKit | |
| 135.04326178 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Hydroxybenzotriazole | CAS Common Chemistry |
| Canonical SMILES | ON1N=NC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5N3O/c10-9-6-4-2-1-3-5(6)7-8-9/h1-4,10H | CAS Common Chemistry |
| InChI Key | InChIKey=ASOKPJOREAFHNY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 110 °C | CAS Common Chemistry |
| Name | 1-Hydroxybenzotriazole | CAS Common Chemistry |
| Hydroxybenzotriazole | CAS Common Chemistry | |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 50.94 Ų | RDKit |
| LogP | 0.6685999999999999 | RDKit |
| Molar Refractivity | 34.712500000000006 | RDKit |
