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3-(2-Nitrophenyl)-2-Propenoic Acid
CAS: 612-41-9 | C9H7NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
612-41-9
Molecular Formula:
C9H7NO4
Molecular Mass:
193.16 g/mol
Names and Synonyms:
3-(2-Nitrophenyl)-2-Propenoic Acid
2-Propenoic acid, 3-(2-nitrophenyl)-
Cinnamic acid, o-nitro-
3-(2-Nitrophenyl)-2-propenoic acid
o-Nitrocinnamic acid
2-Nitrocinnamic acid
2-Nitrobenzenepropenoic acid
3-(2-Nitrophenyl)propenoic acid
NSC 14018
NSC 638145
Identifiers:
SMILES:
O=C(O)C=Cc1ccccc1[N+](=O)[O-]
InChI:
InChI=1S/C9H7NO4/c11-9(12)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H,(H,11,12)
Key Properties
Melting Point
240 °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 | 193.16 g/mol | CAS Common Chemistry |
| 193.158 g/mol | RDKit | |
| 193.037507704 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC=1C=CC=CC1N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C9H7NO4/c11-9(12)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=BBQDLDVSEDAYAA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 240 °C | CAS Common Chemistry |
| Name | 3-(2-Nitrophenyl)-2-propenoic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 80.44 Ų | RDKit |
| LogP | 1.6925999999999999 | RDKit |
| Molar Refractivity | 49.76620000000001 | RDKit |
