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Molecule
3-(4-Aminophenyl)-2-Propenoic Acid
CAS: 2393-18-2 · C9H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2393-18-2
- Molecular Formula
- C9H9NO2
- Molecular Mass
- 163.18 g/mol
Identifiers
CAS Registry Number
2393-18-2
SMILES
Nc1ccc(C=CC(=O)O)cc1
InChI Key
JOLPMPPNHIACPD-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,10H2,(H,11,12)
Names and Synonyms
- 3-(4-Aminophenyl)-2-Propenoic Acid Systematic Name
- 2-Propenoic acid, 3-(4-aminophenyl)- Synonym
- Cinnamic acid, p-amino- Synonym
- 3-(4-Aminophenyl)-2-propenoic acid Synonym
- 4-Aminocinnamic acid Synonym
- p-Aminocinnamic acid Synonym
- NSC 1780 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.18 g/mol | CAS Common Chemistry |
| 163.17600000000002 g/mol | RDKit | |
| 163.176 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 |
| 63.32 Ų | RDKit | |
| LogP | 1.3666 | RDKit |
| Molar Refractivity | 47.52420000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 163.063328528 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.
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MW = 163.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9NO2.
