Back to Search
3-(3-Nitrophenyl)-2-Propenoic Acid
CAS: 555-68-0 | C9H7NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
555-68-0
Molecular Formula:
C9H7NO4
Molecular Mass:
193.16 g/mol
Names and Synonyms:
3-(3-Nitrophenyl)-2-Propenoic Acid
2-Propenoic acid, 3-(3-nitrophenyl)-
Cinnamic acid, m-nitro-
3-(3-Nitrophenyl)-2-propenoic acid
m-Nitrocinnamic acid
3-Nitrocinnamic acid
3-Nitrobenzenepropenoic acid
3-(3-Nitrophenyl)acrylic acid
3′-Nitrocinnamic acid
Ethyl 3-(3-nitrophenyl)-2-propenoate
NSC 5408
Identifiers:
SMILES:
O=C(O)C=Cc1cccc([N+](=O)[O-])c1
InChI:
InChI=1S/C9H7NO4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-6H,(H,11,12)
Key Properties
Melting Point
179 °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=CC1=CC=CC(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C9H7NO4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-6H,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=WWXMVRYHLZMQIG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 179 °C | CAS Common Chemistry |
| Name | 3-(3-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 |
