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Molecule
Ethyl Nitroacetate
CAS: 626-35-7 · C4H7NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 626-35-7
- Molecular Formula
- C4H7NO4
- Molecular Mass
- 133.10 g/mol
Identifiers
CAS Registry Number
626-35-7
SMILES
CCOC(=O)C[N+](=O)[O-]
InChI Key
FTKASJMIPSSXBP-UHFFFAOYSA-N
InChI
InChI=1S/C4H7NO4/c1-2-9-4(6)3-5(7)8/h2-3H2,1H3
Names and Synonyms
- Ethyl Nitroacetate Synonym
- Acetic acid, 2-nitro-, ethyl ester Synonym
- Acetic acid, nitro-, ethyl ester Synonym
- Ethyl nitroacetate Synonym
- Nitroacetic acid ethyl ester Synonym
- NSC 42302 Synonym
- Ethyl 2-nitroacetate Synonym
- 2-Nitroacetic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 133.10 g/mol | CAS Common Chemistry |
| 133.103 g/mol | RDKit | |
| Density | 1.21 g/cm³ | CAS Common Chemistry |
| 1.2115 g/cm3 @ 13.1 °C | 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 |
| 64.6 Ų | chempirical lib | |
| LogP | -0.17379999999999973 | RDKit |
| -0.1738 | RDKit | |
| Molar Refractivity | 28.49439999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 133.037507704 g/mol | RDKit |
| Boiling Point | 94 °C @ 11 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 133.10 g/mol; density = 1.210 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H7NO4.
