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Methyl 2-Nitroacetate
CAS: 2483-57-0 | C3H5NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2483-57-0
Molecular Formula:
C3H5NO4
Molecular Weight:
119.07600000000001 g/mol
Names and Synonyms:
Methyl 2-Nitroacetate
Acetic acid, 2-nitro-, methyl ester
Acetic acid, nitro-, methyl ester
Methyl 2-nitroacetate
Methyl nitroacetate
Nitroacetic acid methyl ester
Methyl α-nitroacetate
NSC 16153
Identifiers:
SMILES:
COC(=O)C[N+](=O)[O-]
InChI:
InChI=1S/C3H5NO4/c1-8-3(5)2-4(6)7/h2H2,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 119.08 g/mol | Legacy Database |
| density | 1.31 g/cm³ | Legacy Database |
| cas-boiling-point | 68 °C @ Press: 2.0 Torr None | Legacy Database |
| cas-canonical-smile | O=C(OC)CN(=O)=O None | Legacy Database |
| cas-density | 1.3072 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H5NO4/c1-8-3(5)2-4(6)7/h2H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=ALBSWLMUHHZLLR-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Methyl 2-nitroacetate None | Legacy Database |
| LogP | -0.5639000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 119.07600000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 119.02185764000001 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 69.44 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 23.877399999999994 | RDKit |
