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2-Propenoic Acid, 3-(3-Nitrophenyl)-, Ethyl Ester
CAS: 5396-71-4 | C11H11NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5396-71-4
Molecular Formula:
C11H11NO4
Molecular Mass:
221.21 g/mol
Names and Synonyms:
2-Propenoic Acid, 3-(3-Nitrophenyl)-, Ethyl Ester
2-Propenoic acid, 3-(3-nitrophenyl)-, ethyl ester
Cinnamic acid, m-nitro-, ethyl ester
Ethyl m-nitrocinnamate
Ethyl 3-nitrocinnamate
3-(3-Nitrophenyl)-2-propenoic acid ethyl ester
NSC 4346
3-(3-Nitrophenyl)acrylic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)C=Cc1cccc([N+](=O)[O-])c1
InChI:
InChI=1S/C11H11NO4/c1-2-16-11(13)7-6-9-4-3-5-10(8-9)12(14)15/h3-8H,2H2,1H3
Key Properties
Melting Point
110 °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 | 221.21 g/mol | CAS Common Chemistry |
| 221.212 g/mol | RDKit | |
| 221.068807832 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C=CC1=CC=CC(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C11H11NO4/c1-2-16-11(13)7-6-9-4-3-5-10(8-9)12(14)15/h3-8H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QZEPRSLOWNHADS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 110 °C | CAS Common Chemistry |
| Name | 2-Propenoic acid, 3-(3-nitrophenyl)-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.44 Ų | RDKit |
| LogP | 2.1711 | RDKit |
| Molar Refractivity | 58.76340000000002 | RDKit |
