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Α-Phenylacrylic Acid
CAS: 492-38-6 | C9H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
492-38-6
Molecular Formula:
C9H8O2
Molecular Weight:
148.16099999999997 g/mol
Names and Synonyms:
Α-Phenylacrylic Acid
α-Methylenebenzeneacetic acid
Atropic acid
Benzeneacetic acid, α-methylene-
NSC 20987
2-Phenylprop-2-enoic acid
2-Phenylacrylic acid
2-Propenoic acid, 2-phenyl-
α-Phenylacrylic acid
Identifiers:
SMILES:
C=C(C(=O)O)c1ccccc1
InChI:
InChI=1S/C9H8O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-6H,1H2,(H,10,11)
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
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 37.3 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.7844 | RDKit |
| molecular_mass | 148.16 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C(=C)C=1C=CC=CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C9H8O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-6H,1H2,(H,10,11) None | Legacy Database |
| cas-inchi-key | InChIKey=ONPJWQSDZCGSQM-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 106.5 °C None | Legacy Database |
| cas-name | α-Phenylacrylic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 43.11180000000002 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 148.16099999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 148.052429496 g/mol | RDKit |
