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1-Hydroxybenzotriazole Hydrate
CAS: 80029-43-2 | C6H7N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
80029-43-2
Molecular Formula:
C6H7N3O2
Molecular Weight:
153.141 g/mol
Names and Synonyms:
1-Hydroxybenzotriazole Hydrate
1H-Benzotriazole, 1-hydroxy-, hydrate (1:1)
1H-Benzotriazole, 1-hydroxy-, monohydrate
1-Hydroxybenzotriazole hydrate
1-Hydroxybenzotriazole monohydrate
1H-Benzo[d][1,2,3]triazol-1-ol hydrate
1-Hydroxy-1H-benzotriazole monohydrate
Identifiers:
SMILES:
O.On1nnc2ccccc21
InChI:
InChI=1S/C6H5N3O.H2O/c10-9-6-4-2-1-3-5(6)7-8-9;/h1-4,10H;1H2
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 153.141 g/mol | RDKit |
| Exact | Exact Molecular Weight | 153.053826464 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 2 count | RDKit |
| Topological | Topological Polar Surface Area | 82.44000000000001 Ų | RDKit |
| Physical Properties | LogP | -0.15610000000000057 | RDKit |
| molecular_mass | 153.14 g/mol | Legacy Database | |
| cas-canonical-smile | O.ON1N=NC=2C=CC=CC21 | Legacy Database | |
| cas-inchi | InChI=1S/C6H5N3O.H2O/c10-9-6-4-2-1-3-5(6)7-8-9;/h1-4,10H;1H2 | Legacy Database | |
| cas-inchi-key | InChIKey=PJUPKRYGDFTMTM-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 1-Hydroxybenzotriazole hydrate | Legacy Database | |
| Molar | Molar Refractivity | 38.32630000000001 | RDKit |
