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4-Vinylbenzoic Acid
CAS: 1075-49-6 | C9H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1075-49-6
Molecular Formula:
C9H8O2
Molecular Weight:
148.161 g/mol
Names and Synonyms:
4-Vinylbenzoic Acid
NSC 176003
4-Vinylbenzoic acid
p-Carboxystyrene
4-Carboxystyrene
p-Vinylbenzoic acid
4-Ethenylbenzoic acid
Benzoic acid, p-vinyl-
Benzoic acid, 4-ethenyl-
Identifiers:
SMILES:
C=Cc1ccc(C(=O)O)cc1
InChI:
InChI=1S/C9H8O2/c1-2-7-3-5-8(6-4-7)9(10)11/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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 148.16 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C1=CC=C(C=C)C=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C9H8O2/c1-2-7-3-5-8(6-4-7)9(10)11/h2-6H,1H2,(H,10,11) None | Legacy Database |
| cas-inchi-key | InChIKey=IRQWEODKXLDORP-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 143-144 °C None | Legacy Database |
| cas-name | 4-Vinylbenzoic acid None | Legacy Database |
| LogP | 2.0278 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 148.161 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 148.052429496 g/mol | RDKit |
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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 43.492300000000014 | RDKit |
