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2-Nitrocinnamaldehyde
CAS: 1466-88-2 | C9H7NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1466-88-2
Molecular Formula:
C9H7NO3
Molecular Mass:
177.16 g/mol
Names and Synonyms:
2-Nitrocinnamaldehyde
2-Propenal, 3-(2-nitrophenyl)-
Cinnamaldehyde, o-nitro-
3-(2-Nitrophenyl)-2-propenal
o-Nitrocinnamaldehyde
2-Nitrocinnamaldehyde
NSC 28458
2-Nitrocinnamic aldehyde
3-(2-Nitrophenyl)propenal
Identifiers:
SMILES:
O=CC=Cc1ccccc1[N+](=O)[O-]
InChI:
InChI=1S/C9H7NO3/c11-7-3-5-8-4-1-2-6-9(8)10(12)13/h1-7H
Key Properties
Melting Point
127 °C @ Solvent: Ethanol
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 | 177.16 g/mol | CAS Common Chemistry |
| 177.15899999999996 g/mol | RDKit | |
| 177.042593084 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Nitrocinnamaldehyde | CAS Common Chemistry |
| Canonical SMILES | O=CC=CC=1C=CC=CC1N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C9H7NO3/c11-7-3-5-8-4-1-2-6-9(8)10(12)13/h1-7H | CAS Common Chemistry |
| InChI Key | InChIKey=VMSMELHEXDVEDE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 127 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 2-Nitrocinnamaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 60.209999999999994 Ų | RDKit |
| LogP | 1.8069000000000002 | RDKit |
| Molar Refractivity | 48.19440000000001 | RDKit |
