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Molecule
Methyl 2-Nitroacetate
CAS: 2483-57-0 · C3H5NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2483-57-0
- Molecular Formula
- C3H5NO4
- Molecular Mass
- 119.08 g/mol
Identifiers
CAS Registry Number
2483-57-0
SMILES
COC(=O)C[N+](=O)[O-]
InChI Key
ALBSWLMUHHZLLR-UHFFFAOYSA-N
InChI
InChI=1S/C3H5NO4/c1-8-3(5)2-4(6)7/h2H2,1H3
Names and Synonyms
- Methyl 2-Nitroacetate Synonym
- Acetic acid, 2-nitro-, methyl ester Synonym
- Acetic acid, nitro-, methyl ester Synonym
- Methyl 2-nitroacetate Synonym
- Methyl nitroacetate Synonym
- Nitroacetic acid methyl ester Synonym
- Methyl α-nitroacetate Synonym
- NSC 16153 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 119.08 g/mol | CAS Common Chemistry |
| 119.07600000000001 g/mol | RDKit | |
| 119.076 g/mol | RDKit | |
| Density | 1.31 g/cm³ | CAS Common Chemistry |
| 1.3072 g/cm3 @ 20 °C | 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 |
| 64.6 Ų | chempirical lib | |
| LogP | -0.5639000000000001 | RDKit |
| -0.5639 | RDKit | |
| Molar Refractivity | 23.877399999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 119.02185764000001 g/mol | RDKit |
| Boiling Point | 68 °C @ 2.0 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 119.08 g/mol; density = 1.310 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H5NO4.
