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Molecule
Depbt
CAS: 165534-43-0 · C11H14N3O5P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 165534-43-0
- Molecular Formula
- C11H14N3O5P
- Molecular Mass
- 299.22 g/mol
Identifiers
CAS Registry Number
165534-43-0
SMILES
CCOP(=O)(OCC)On1nnc2ccccc2c1=O
InChI Key
AJDPNPAGZMZOMN-UHFFFAOYSA-N
InChI
InChI=1S/C11H14N3O5P/c1-3-17-20(16,18-4-2)19-14-11(15)9-7-5-6-8-10(9)12-13-14/h5-8H,3-4H2,1-2H3
Names and Synonyms
- Depbt Common Name
- Phosphoric acid, diethyl 4-oxo-1,2,3-benzotriazin-3-yl ester Synonym
- 1,2,3-Benzotriazin-4(3H)-one, 3-[(diethoxyphosphinyl)oxy]- Synonym
- Diethyl 4-oxo-1,2,3-benzotriazin-3-yl phosphate Synonym
- DEPBT Synonym
- 3-(Diethoxyphosphoryloxy)-1,2,3-benzotriazin-4(3H)-one Synonym
- 3-[(Diethoxyphosphinyl)oxy]-1,2,3-benzotriazin-4(3H)-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 299.22 g/mol | CAS Common Chemistry |
| 299.22300000000007 g/mol | RDKit | |
| 299.223 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/DEPBT | CAS Common Chemistry |
| Canonical SMILES | O=C1C=2C=CC=CC2N=NN1OP(=O)(OCC)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H14N3O5P/c1-3-17-20(16,18-4-2)19-14-11(15)9-7-5-6-8-10(9)12-13-14/h5-8H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AJDPNPAGZMZOMN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diethyl 4-oxo-1,2,3-benzotriazin-3-yl phosphate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| 7 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 92.53999999999999 Ų | RDKit |
| 92.54 Ų | RDKit | |
| LogP | 1.4012 | RDKit |
| Molar Refractivity | 71.23650000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 299.06710717799996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 299.22 g/mol. Edit any field — others recompute live.
