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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 Mass:
119.08 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
Key Properties
Boiling Point
68 °C @ Press: 2.0 Torr
CAS Common Chemistry
Density
1.31 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 | 119.08 g/mol | CAS Common Chemistry |
| 119.07600000000001 g/mol | RDKit | |
| 119.02185764000001 g/mol | RDKit | |
| Density | 1.31 g/cm³ | CAS Common Chemistry |
| 1.3072 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 68 °C @ Press: 2.0 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)CN(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C3H5NO4/c1-8-3(5)2-4(6)7/h2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ALBSWLMUHHZLLR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 2-nitroacetate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 69.44 Ų | RDKit |
| LogP | -0.5639000000000001 | RDKit |
| Molar Refractivity | 23.877399999999994 | RDKit |
