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Ethyl Nitroacetate
CAS: 626-35-7 | C4H7NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
626-35-7
Molecular Formula:
C4H7NO4
Molecular Weight:
133.103 g/mol
Names and Synonyms:
Ethyl Nitroacetate
Acetic acid, 2-nitro-, ethyl ester
Acetic acid, nitro-, ethyl ester
Ethyl nitroacetate
Nitroacetic acid ethyl ester
NSC 42302
Ethyl 2-nitroacetate
2-Nitroacetic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)C[N+](=O)[O-]
InChI:
InChI=1S/C4H7NO4/c1-2-9-4(6)3-5(7)8/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 | 133.103 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 133.037507704 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 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 | 69.44 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.17379999999999973 | RDKit |
| molecular_mass | 133.10 g/mol | Legacy Database |
| density | 1.21 g/cm³ | Legacy Database |
| cas-boiling-point | 94 °C @ Press: 11 Torr None | Legacy Database |
| cas-canonical-smile | O=C(OCC)CN(=O)=O None | Legacy Database |
| cas-density | 1.2115 g/cm3 @ Temp: 13.1 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H7NO4/c1-2-9-4(6)3-5(7)8/h2-3H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=FTKASJMIPSSXBP-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Ethyl nitroacetate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.49439999999999 | RDKit |
