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p-Quinone
CAS: 106-51-4 | C6H4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
106-51-4
Molecular Formula:
C6H4O2
Molecular Weight:
108.09599999999999 g/mol
Names and Synonyms:
p-Quinone
Quinone
1,4-Benzoquinone
2,5-Cyclohexadiene-1,4-dione
p-Benzoquinone
1,4-Benzoquinone
Chinone
1,4-Cyclohexadienedione
Stearer PBQ
PBQ 2
NSC 36324
PBQ
Inhibitor PBQ
RS 404
Identifiers:
SMILES:
O=C1C=CC(=O)C=C1
InChI:
InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 108.09599999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 108.021129368 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 34.14 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.25059999999999993 | RDKit |
| molecular_mass | 108.10 g/mol | Legacy Database |
| density | 1.32 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/1,4-Benzoquinone None | Legacy Database |
| cas-boiling-point | 180 °C None | Legacy Database |
| cas-canonical-smile | O=C1C=CC(=O)C=C1 None | Legacy Database |
| cas-density | 1.318 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H None | Legacy Database |
| cas-inchi-key | InChIKey=AZQWKYJCGOJGHM-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 115.7 °C None | Legacy Database |
| cas-name | Quinone None | Legacy Database |
| wikipedia-name | 1,4-Benzoquinone None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.29399999999999 | RDKit |
