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Molecule
Hydroxybenzotriazole
CAS: 2592-95-2 · C6H5N3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2592-95-2
- Molecular Formula
- C6H5N3O
- Molecular Mass
- 135.13 g/mol
Identifiers
CAS Registry Number
2592-95-2
SMILES
On1nnc2ccccc21
InChI Key
ASOKPJOREAFHNY-UHFFFAOYSA-N
InChI
InChI=1S/C6H5N3O/c10-9-6-4-2-1-3-5(6)7-8-9/h1-4,10H
Names and Synonyms
- Hydroxybenzotriazole Synonym
- 1H-Benzotriazole, 1-hydroxy- Synonym
- 1-Hydroxy-1H-benzotriazole Synonym
- Benzazimidol Synonym
- 1-Hydroxybenzotriazole Synonym
- 1-Hydroxy-1,2,3-benzotriazole Synonym
- 1H-Benzotriazol-1-ol Synonym
- N-Hydroxybenzotriazole Synonym
- N-Hydroxy-1,2,3-benzotriazole Synonym
- 1-Benzotriazolol Synonym
- HOBt Synonym
- 1H-Benzo[d][1,2,3]triazol-1-ol Synonym
- 1-Hydroxy-1H-1,2,3-benzotriazole Synonym
- 1H-1,2,3-Benzotriazol-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.13 g/mol | CAS Common Chemistry |
| 135.12599999999998 g/mol | RDKit | |
| 135.126 g/mol | RDKit | |
| 136.134 g/mol | chempirical lib | |
| 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 |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | 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 |
| 0.6686 | RDKit | |
| Molar Refractivity | 34.712500000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 135.04326178 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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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 = 135.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5N3O.
