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4-Vinylcatechol
CAS: 6053-02-7 | C8H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6053-02-7
Molecular Formula:
C8H8O2
Molecular Weight:
136.14999999999998 g/mol
Names and Synonyms:
4-Vinylcatechol
1,2-Benzenediol, 4-ethenyl-
Pyrocatechol, 4-vinyl-
4-Ethenyl-1,2-benzenediol
3,4-Styrenediol
Vinylcatechol
4-Vinylpyrocatechol
4-Vinylcatechol
3,4-Dihydroxystyrene
4-Vinyl-1,2-benzenediol
2-Hydroxy-4-vinylphenol
Identifiers:
SMILES:
C=Cc1ccc(O)c(O)c1
InChI:
InChI=1S/C8H8O2/c1-2-6-3-4-7(9)8(10)5-6/h2-5,9-10H,1H2
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 | 136.15 g/mol | Legacy Database |
| cas-canonical-smile | OC1=CC=C(C=C)C=C1O None | Legacy Database |
| cas-inchi | InChI=1S/C8H8O2/c1-2-6-3-4-7(9)8(10)5-6/h2-5,9-10H,1H2 None | Legacy Database |
| cas-inchi-key | InChIKey=FBTSUTGMWBDAAC-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 50-53 °C None | Legacy Database |
| cas-name | 4-Vinylcatechol None | Legacy Database |
| LogP | 1.7408 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 136.14999999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 136.052429496 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 40.46 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 39.862600000000015 | RDKit |
