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3-(4-Aminophenyl)-2-Propenoic Acid
CAS: 2393-18-2 | C9H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2393-18-2
Molecular Formula:
C9H9NO2
Molecular Mass:
163.18 g/mol
Names and Synonyms:
3-(4-Aminophenyl)-2-Propenoic Acid
2-Propenoic acid, 3-(4-aminophenyl)-
Cinnamic acid, p-amino-
3-(4-Aminophenyl)-2-propenoic acid
4-Aminocinnamic acid
p-Aminocinnamic acid
NSC 1780
Identifiers:
SMILES:
Nc1ccc(C=CC(=O)O)cc1
InChI:
InChI=1S/C9H9NO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,10H2,(H,11,12)
Key Properties
Melting Point
155-160 °C (decomp)
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 | 163.18 g/mol | CAS Common Chemistry |
| 163.17600000000002 g/mol | RDKit | |
| 163.063328528 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC1=CC=C(N)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,10H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=JOLPMPPNHIACPD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 155-160 °C (decomp) | CAS Common Chemistry |
| Name | 3-(4-Aminophenyl)-2-propenoic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| LogP | 1.3666 | RDKit |
| Molar Refractivity | 47.52420000000001 | RDKit |
