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Ethyl 3-Nitro-Β-Oxobenzenepropanoate
CAS: 52119-38-7 | C11H11NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
52119-38-7
Molecular Formula:
C11H11NO5
Molecular Mass:
237.21 g/mol
Names and Synonyms:
Ethyl 3-Nitro-Β-Oxobenzenepropanoate
Benzenepropanoic acid, 3-nitro-β-oxo-, ethyl ester
Acetic acid, (m-nitrobenzoyl)-, ethyl ester
Ethyl 3-nitro-β-oxobenzenepropanoate
Ethyl(m-nitrobenzoyl)acetate
Ethyl (3-nitrobenzoyl)acetate
Ethyl 3-(3-nitrophenyl)-3-oxopropanoate
Identifiers:
SMILES:
CCOC(=O)CC(=O)c1cccc([N+](=O)[O-])c1
InChI:
InChI=1S/C11H11NO5/c1-2-17-11(14)7-10(13)8-4-3-5-9(6-8)12(15)16/h3-6H,2,7H2,1H3
Key Properties
Melting Point
75-77 °C
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 | 237.21 g/mol | CAS Common Chemistry |
| 237.211 g/mol | RDKit | |
| 237.063722452 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)CC(=O)C1=CC=CC(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C11H11NO5/c1-2-17-11(14)7-10(13)8-4-3-5-9(6-8)12(15)16/h3-6H,2,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DSOJMGUVLXTQSE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 75-77 °C | CAS Common Chemistry |
| Name | Ethyl 3-nitro-β-oxobenzenepropanoate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 86.51 Ų | RDKit |
| LogP | 1.7307 | RDKit |
| Molar Refractivity | 58.67690000000002 | RDKit |
