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3,4-Dihydro-3-Hydroxy-4-Oxo-1,2,3-Benzotriazine
CAS: 28230-32-2 | C7H5N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
28230-32-2
Molecular Formula:
C7H5N3O2
Molecular Mass:
163.14 g/mol
Names and Synonyms:
3,4-Dihydro-3-Hydroxy-4-Oxo-1,2,3-Benzotriazine
1,2,3-Benzotriazin-4(3H)-one, 3-hydroxy-
3-Hydroxy-1,2,3-benzotriazin-4(3H)-one
3-Hydroxy-4-oxo-3,4-dihydro-1,2,3-benzotriazine
3-Hydroxy-1,2,3-benzotriazin-4-one
3,4-Dihydro-3-hydroxy-4-oxo-1,2,3-benzotriazine
3-Hydroxy-3,4-dihydro-4-oxo-1,2,3-benzotriazine
HODhbt
3-Hydroxy-1,2,3-benzotriazine-4(3H)-one
DhbtOH
NSC 279266
HOOBt
3-Hydroxy-3,4-dihydro-1,2,3-benzotriazin-4-one
Identifiers:
SMILES:
O=c1c2ccccc2nnn1O
InChI:
InChI=1S/C7H5N3O2/c11-7-5-3-1-2-4-6(5)8-9-10(7)12/h1-4,12H
Key Properties
Melting Point
186-187 °C (decomp) @ Solvent: Ethanol, Water
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 163.14 g/mol | CAS Common Chemistry |
| 163.136 g/mol | RDKit | |
| 163.0381764 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=CC2N=NN1O | CAS Common Chemistry |
| InChI | InChI=1S/C7H5N3O2/c11-7-5-3-1-2-4-6(5)8-9-10(7)12/h1-4,12H | CAS Common Chemistry |
| InChI Key | InChIKey=HJBLUNHMOKFZQX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 186-187 °C (decomp) @ Solvent: Ethanol, Water | CAS Common Chemistry |
| Name | 3,4-Dihydro-3-hydroxy-4-oxo-1,2,3-benzotriazine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 68.01 Ų | RDKit |
| LogP | 0.02879999999999977 | RDKit |
| Molar Refractivity | 40.9825 | RDKit |
