Back to Search
Molecule
Trans-4-Nitrocinnamic Acid
CAS: 882-06-4 · C9H7NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 882-06-4
- Molecular Formula
- C9H7NO4
- Molecular Mass
- 193.16 g/mol
Identifiers
CAS Registry Number
882-06-4
SMILES
O=C(O)/C=C/c1ccc([N+](=O)[O-])cc1
InChI Key
XMMRNCHTDONGRJ-ZZXKWVIFSA-N
InChI
InChI=1S/C9H7NO4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-6H,(H,11,12)/b6-3+
Names and Synonyms
- Trans-4-Nitrocinnamic Acid Common Name
- 2-Propenoic acid, 3-(4-nitrophenyl)-, (2E)- Synonym
- Cinnamic acid, p-nitro-, (E)- Synonym
- 2-Propenoic acid, 3-(4-nitrophenyl)-, (E)- Synonym
- (2E)-3-(4-Nitrophenyl)-2-propenoic acid Synonym
- trans-4-Nitrocinnamic acid Synonym
- trans-p-Nitrocinnamic acid Synonym
- (E)-p-Nitrocinnamic acid Synonym
- (E)-4-Nitrocinnamic acid Synonym
- (E)-3-(4-Nitrophenyl)acrylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.16 g/mol | CAS Common Chemistry |
| 193.158 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC1=CC=C(C=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C9H7NO4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-6H,(H,11,12)/b6-3+ | CAS Common Chemistry |
| InChI Key | InChIKey=XMMRNCHTDONGRJ-ZZXKWVIFSA-N | CAS Common Chemistry |
| Melting Point | 285-286 °C | CAS Common Chemistry |
| Name | trans-4-Nitrocinnamic 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 |
| 75.6 Ų | chempirical lib | |
| LogP | 1.6925999999999999 | RDKit |
| 1.6926 | RDKit | |
| Molar Refractivity | 49.76620000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 193.037507704 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 193.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7NO4.
