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Molecule
p-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
Identifiers
CAS Registry Number
106-51-4
SMILES
O=C1C=CC(=O)C=C1
InChI Key
AZQWKYJCGOJGHM-UHFFFAOYSA-N
InChI
InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H
Names and Synonyms
- p-Benzoquinone Synonym
- 1,4-Benzoquinone Synonym
- 1,4-Benzoquinone Synonym
- 2,5-Cyclohexadiene-1,4-dione Synonym
- Chinone Synonym
- 1,4-Cyclohexadienedione Synonym
- p-Quinone Synonym
- Quinone Synonym
- Stearer PBQ Synonym
- PBQ 2 Synonym
- NSC 36324 Synonym
- PBQ Synonym
- Inhibitor PBQ Synonym
- RS 404 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 108.10 g/mol | CAS Common Chemistry |
| 108.09599999999999 g/mol | RDKit | |
| 108.096 g/mol | RDKit | |
| Density | 1.32 g/cm³ | CAS Common Chemistry |
| 1.318 g/cm3 @ 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 |
| 0.2506 | RDKit | |
| Molar Refractivity | 28.29399999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 108.021129368 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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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Quick conversion
MW = 108.10 g/mol; density = 1.320 g/mL. Edit any field — others recompute live.
