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Ethyl (4-Nitrobenzoyl)Acetate
CAS: 838-57-3 | C11H11NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
838-57-3
Molecular Formula:
C11H11NO5
Molecular Mass:
237.21 g/mol
Names and Synonyms:
Ethyl (4-Nitrobenzoyl)Acetate
Benzenepropanoic acid, 4-nitro-β-oxo-, ethyl ester
Acetic acid, (p-nitrobenzoyl)-, ethyl ester
Ethyl (p-nitrobenzoyl)acetate
(p-Nitrobenzoyl)acetic acid ethyl ester
Ethyl (4-nitrobenzoyl)acetate
(4-Nitrobenzoyl)acetic acid ethyl ester
Ethyl 3-(4-nitrophenyl)-3-oxopropanoate
4-Nitro-β-oxobenzenepropanoic acid ethyl ester
NSC 62134
Ethyl 2-(4-nitrobenzoyl)acetate
Ethyl 3-(4-nitrophenyl)-3-oxopropionate
Ethyl 3-oxo-3-(4-nitrophenyl)propanoate
3-Oxo-3-(4-nitrophenyl)propionic acid ethyl ester
3-(4-Nitrophenyl)-3-oxopropionic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)CC(=O)c1ccc([N+](=O)[O-])cc1
InChI:
InChI=1S/C11H11NO5/c1-2-17-11(14)7-10(13)8-3-5-9(6-4-8)12(15)16/h3-6H,2,7H2,1H3
Key Properties
Melting Point
168 °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=C(C=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C11H11NO5/c1-2-17-11(14)7-10(13)8-3-5-9(6-4-8)12(15)16/h3-6H,2,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NGRXSVFCLHVGKU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 168 °C | CAS Common Chemistry |
| Name | Ethyl (4-nitrobenzoyl)acetate | 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 |
