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1,4-Benzoquinone
CAS: 106-51-4 | C6H4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
106-51-4
Molecular Formula:
C6H4O2
Molecular Mass:
108.10 g/mol
Names and Synonyms:
1,4-Benzoquinone
2,5-Cyclohexadiene-1,4-dione
p-Benzoquinone
1,4-Benzoquinone
Chinone
1,4-Cyclohexadienedione
p-Quinone
Quinone
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
Key Properties
Boiling Point
180 °C
CAS Common Chemistry
Melting Point
115.7 °C
CAS Common Chemistry
Density
1.32 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 108.10 g/mol | CAS Common Chemistry |
| 108.09599999999999 g/mol | RDKit | |
| 108.021129368 g/mol | RDKit | |
| Density | 1.32 g/cm³ | CAS Common Chemistry |
| 1.318 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,4-Benzoquinone | CAS Common Chemistry |
| Boiling Point | 180 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1C=CC(=O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=AZQWKYJCGOJGHM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 115.7 °C | CAS Common Chemistry |
| Name | Quinone | CAS Common Chemistry |
| 1,4-Benzoquinone | CAS Common Chemistry | |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 0.25059999999999993 | RDKit |
| Molar Refractivity | 28.29399999999999 | RDKit |
