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Molecule
1-Hydroxy-1H-Benzotriazole Hydrate (1:?)
CAS: 123333-53-9 · C6H7N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 123333-53-9
- Molecular Formula
- C6H7N3O2
- Molecular Mass
- 153.14 g/mol
Identifiers
CAS Registry Number
123333-53-9
SMILES
O.On1nnc2ccccc21
InChI Key
PJUPKRYGDFTMTM-UHFFFAOYSA-N
InChI
InChI=1S/C6H5N3O.H2O/c10-9-6-4-2-1-3-5(6)7-8-9;/h1-4,10H;1H2
Names and Synonyms
- 1-Hydroxy-1H-Benzotriazole Hydrate (1:?) Systematic Name
- 1H-Benzotriazole, 1-hydroxy-, hydrate (1:?) Synonym
- 1H-Benzotriazole, 1-hydroxy-, hydrate Synonym
- 1-Hydroxy-1H-benzotriazole hydrate (1:?) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 153.14 g/mol | CAS Common Chemistry |
| 153.141 g/mol | RDKit | |
| 154.149 g/mol | chempirical lib | |
| Canonical SMILES | O.ON1N=NC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5N3O.H2O/c10-9-6-4-2-1-3-5(6)7-8-9;/h1-4,10H;1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PJUPKRYGDFTMTM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Hydroxy-1H-benzotriazole hydrate (1:?) | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 82.44000000000001 Ų | RDKit |
| 82.44 Ų | RDKit | |
| LogP | -0.15610000000000057 | RDKit |
| -0.1561 | RDKit | |
| Molar Refractivity | 38.32630000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 153.053826464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 153.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H7N3O2.
