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Ethyl Azidoacetate
CAS: 637-81-0 | C4H7N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
637-81-0
Molecular Formula:
C4H7N3O2
Molecular Weight:
129.119 g/mol
Names and Synonyms:
Ethyl Azidoacetate
2-Azidoacetate ethyl ester
NSC 84132
Azidoacetic acid ethyl ester
Ethyl 2-azidoacetate
(Ethoxycarbonyl)methyl azide
Ethyl α-azidoacetate
Ethyl azidoacetate
Acetic acid, azido-, ethyl ester
Acetic acid, 2-azido-, ethyl ester
Identifiers:
SMILES:
CCOC(=O)CN=[N+]=[N-]
InChI:
InChI=1S/C4H7N3O2/c1-2-9-4(8)3-6-7-5/h2-3H2,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 129.119 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 129.053826464 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 75.06 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.8598 | RDKit |
| cas-boiling-point | 74-75 °C @ Press: 23 Torr None | Legacy Database |
| molecular_mass | 129.12 g/mol | Legacy Database |
| density | 1.12 g/cm³ | Legacy Database |
| cas-canonical-smile | [N-]=[N+]=NCC(=O)OCC None | Legacy Database |
| cas-density | 1.1181 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H7N3O2/c1-2-9-4(8)3-6-7-5/h2-3H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=HVJJYOAPXBPQQV-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Ethyl azidoacetate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.64599999999999 | RDKit |
