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Molecule
3-(4-Cyanophenyl)-2-Propenoic Acid
CAS: 18664-39-6 · C10H7NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18664-39-6
- Molecular Formula
- C10H7NO2
- Molecular Mass
- 173.17 g/mol
Identifiers
CAS Registry Number
18664-39-6
SMILES
N#Cc1ccc(C=CC(=O)O)cc1
InChI Key
USVZQKYCNGNRBV-UHFFFAOYSA-N
InChI
InChI=1S/C10H7NO2/c11-7-9-3-1-8(2-4-9)5-6-10(12)13/h1-6H,(H,12,13)
Names and Synonyms
- 3-(4-Cyanophenyl)-2-Propenoic Acid Systematic Name
- 2-Propenoic acid, 3-(4-cyanophenyl)- Synonym
- Cinnamic acid, p-cyano- Synonym
- 3-(4-Cyanophenyl)-2-propenoic acid Synonym
- 4-Cyanocinnamic acid Synonym
- p-Cyanocinnamic acid Synonym
- NSC 134574 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 173.17 g/mol | CAS Common Chemistry |
| 173.171 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 |
| 1.6561 | RDKit | |
| Molar Refractivity | 47.82680000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 173.047678464 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
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MW = 173.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H7NO2.
