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Molecule
4-Hydroxybenzotriazole
CAS: 26725-51-9 · C6H5N3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 26725-51-9
- Molecular Formula
- C6H5N3O
- Molecular Mass
- 135.13 g/mol
Identifiers
CAS Registry Number
26725-51-9
SMILES
Oc1cccc2nn[nH]c12
InChI Key
JMTMSDXUXJISAY-UHFFFAOYSA-N
InChI
InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9)
Names and Synonyms
- 4-Hydroxybenzotriazole Synonym
- 1H-Benzotriazol-7-ol Synonym
- Benzotriazol-4-ol Synonym
- 4-Hydroxybenzotriazole Synonym
- 4-Hydroxy-1H-benzotriazole Synonym
- 1H-1,2,3-Benzotriazol-4-ol Synonym
- 1H-1,2,3-Benzotriazol-7-ol Synonym
- 2H-1,2,3-Benzotriazol-4-ol Synonym
- 1H-Benzotriazol-4-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.13 g/mol | CAS Common Chemistry |
| 135.126 g/mol | RDKit | |
| 136.134 g/mol | chempirical lib | |
| 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 |
| 61.8 Ų | RDKit | |
| 56.95 Ų | chempirical lib | |
| LogP | 0.6634999999999999 | RDKit |
| 0.6635 | RDKit | |
| Molar Refractivity | 35.5535 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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| 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 = 135.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5N3O.
