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Molecule
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 Mass
- 148.16 g/mol
Identifiers
CAS Registry Number
1075-49-6
SMILES
C=Cc1ccc(C(=O)O)cc1
InChI Key
IRQWEODKXLDORP-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O2/c1-2-7-3-5-8(6-4-7)9(10)11/h2-6H,1H2,(H,10,11)
Names and Synonyms
- 4-Vinylbenzoic Acid Systematic Name
- Benzoic acid, 4-ethenyl- Synonym
- Benzoic acid, p-vinyl- Synonym
- 4-Ethenylbenzoic acid Synonym
- p-Vinylbenzoic acid Synonym
- 4-Carboxystyrene Synonym
- p-Carboxystyrene Synonym
- 4-Vinylbenzoic acid Synonym
- NSC 176003 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 148.16 g/mol | CAS Common Chemistry |
| 148.161 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O2/c1-2-7-3-5-8(6-4-7)9(10)11/h2-6H,1H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=IRQWEODKXLDORP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 143-144 °C | CAS Common Chemistry |
| Name | 4-Vinylbenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.0278 | RDKit |
| Molar Refractivity | 43.492300000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 148.052429496 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 = 148.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8O2.
