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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 Mass:
133.10 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
Key Properties
Boiling Point
94 °C @ Press: 11 Torr
CAS Common Chemistry
Density
1.21 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 133.10 g/mol | CAS Common Chemistry |
| 133.103 g/mol | RDKit | |
| 133.037507704 g/mol | RDKit | |
| Density | 1.21 g/cm³ | CAS Common Chemistry |
| 1.2115 g/cm3 @ Temp: 13.1 °C | CAS Common Chemistry | |
| Boiling Point | 94 °C @ Press: 11 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CN(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C4H7NO4/c1-2-9-4(6)3-5(7)8/h2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FTKASJMIPSSXBP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl nitroacetate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 69.44 Ų | RDKit |
| LogP | -0.17379999999999973 | RDKit |
| Molar Refractivity | 28.49439999999999 | RDKit |
