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3-(4-Cyanophenyl)-2-Propenoic Acid
CAS: 18664-39-6 | C10H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18664-39-6
Molecular Formula:
C10H7NO2
Molecular Mass:
173.17 g/mol
Names and Synonyms:
3-(4-Cyanophenyl)-2-Propenoic Acid
2-Propenoic acid, 3-(4-cyanophenyl)-
Cinnamic acid, p-cyano-
3-(4-Cyanophenyl)-2-propenoic acid
4-Cyanocinnamic acid
p-Cyanocinnamic acid
NSC 134574
Identifiers:
SMILES:
N#Cc1ccc(C=CC(=O)O)cc1
InChI:
InChI=1S/C10H7NO2/c11-7-9-3-1-8(2-4-9)5-6-10(12)13/h1-6H,(H,12,13)
Key Properties
Melting Point
254 °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 | 173.17 g/mol | CAS Common Chemistry |
| 173.171 g/mol | RDKit | |
| 173.047678464 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(C=CC(=O)O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H7NO2/c11-7-9-3-1-8(2-4-9)5-6-10(12)13/h1-6H,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=USVZQKYCNGNRBV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 254 °C | CAS Common Chemistry |
| Name | 3-(4-Cyanophenyl)-2-propenoic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 61.09 Ų | RDKit |
| LogP | 1.6560799999999998 | RDKit |
| Molar Refractivity | 47.82680000000001 | RDKit |
