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4-Nitrocinnamaldehyde
CAS: 1734-79-8 | C9H7NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1734-79-8
Molecular Formula:
C9H7NO3
Molecular Mass:
177.16 g/mol
Names and Synonyms:
4-Nitrocinnamaldehyde
2-Propenal, 3-(4-nitrophenyl)-
Cinnamaldehyde, p-nitro-
3-(4-Nitrophenyl)-2-propenal
p-Nitrocinnamaldehyde
4-Nitrocinnamaldehyde
NSC 1318
4-Nitrocinnamic aldehyde
4-Nitrocinnamaldahyde
3-(4-Nitrophenyl)acrolein
3-(4-Nitrophenyl)acrylaldehyde
Identifiers:
SMILES:
O=CC=Cc1ccc([N+](=O)[O-])cc1
InChI:
InChI=1S/C9H7NO3/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h1-7H
Key Properties
Melting Point
137-140 °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 | 177.16 g/mol | CAS Common Chemistry |
| 177.159 g/mol | RDKit | |
| 177.042593084 g/mol | RDKit | |
| Canonical SMILES | O=CC=CC1=CC=C(C=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C9H7NO3/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h1-7H | CAS Common Chemistry |
| InChI Key | InChIKey=ALGQVMMYDWQDEC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 137-140 °C | CAS Common Chemistry |
| Name | 4-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 | 1.8069 | RDKit |
| Molar Refractivity | 48.19440000000002 | RDKit |
