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Molecule
Ethyl Azidoacetate
CAS: 637-81-0 · C4H7N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 637-81-0
- Molecular Formula
- C4H7N3O2
- Molecular Mass
- 129.12 g/mol
Identifiers
CAS Registry Number
637-81-0
SMILES
CCOC(=O)CN=[N+]=[N-]
InChI Key
HVJJYOAPXBPQQV-UHFFFAOYSA-N
InChI
InChI=1S/C4H7N3O2/c1-2-9-4(8)3-6-7-5/h2-3H2,1H3
Names and Synonyms
- Ethyl Azidoacetate Common Name
- Acetic acid, 2-azido-, ethyl ester Synonym
- Acetic acid, azido-, ethyl ester Synonym
- Ethyl azidoacetate Synonym
- Ethyl α-azidoacetate Synonym
- (Ethoxycarbonyl)methyl azide Synonym
- Ethyl 2-azidoacetate Synonym
- Azidoacetic acid ethyl ester Synonym
- NSC 84132 Synonym
- 2-Azidoacetate ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 129.12 g/mol | CAS Common Chemistry |
| 129.119 g/mol | RDKit | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.1181 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | [N-]=[N+]=NCC(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C4H7N3O2/c1-2-9-4(8)3-6-7-5/h2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HVJJYOAPXBPQQV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl azidoacetate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 75.06 Ų | RDKit |
| 74.81 Ų | chempirical lib | |
| LogP | 0.8598 | RDKit |
| Molar Refractivity | 30.64599999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 129.053826464 g/mol | RDKit |
| Boiling Point | 74-75 °C @ 23 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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 = 129.12 g/mol; density = 1.120 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H7N3O2.
