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Molecule
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
Identifiers
CAS Registry Number
1734-79-8
SMILES
O=CC=Cc1ccc([N+](=O)[O-])cc1
InChI Key
ALGQVMMYDWQDEC-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NO3/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h1-7H
Names and Synonyms
- 4-Nitrocinnamaldehyde Synonym
- 2-Propenal, 3-(4-nitrophenyl)- Synonym
- Cinnamaldehyde, p-nitro- Synonym
- 3-(4-Nitrophenyl)-2-propenal Synonym
- p-Nitrocinnamaldehyde Synonym
- 4-Nitrocinnamaldehyde Synonym
- NSC 1318 Synonym
- 4-Nitrocinnamic aldehyde Synonym
- 4-Nitrocinnamaldahyde Synonym
- 3-(4-Nitrophenyl)acrolein Synonym
- 3-(4-Nitrophenyl)acrylaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.16 g/mol | CAS Common Chemistry |
| 177.159 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 |
| 60.21 Ų | RDKit | |
| 55.37 Ų | chempirical lib | |
| LogP | 1.8069 | RDKit |
| Molar Refractivity | 48.19440000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 177.042593084 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 177.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7NO3.
