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Molecule
Quinhydrone
CAS: 106-34-3 · C12H10O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 106-34-3
- Molecular Formula
- C12H10O4
- Molecular Mass
- 218.21 g/mol
Identifiers
CAS Registry Number
106-34-3
SMILES
O=C1C=CC(=O)C=C1.Oc1ccc(O)cc1
InChI Key
BDJXVNRFAQSMAA-UHFFFAOYSA-N
InChI
InChI=1S/C6H6O2.C6H4O2/c2*7-5-1-2-6(8)4-3-5/h1-4,7-8H;1-4H
Names and Synonyms
- Quinhydrone Synonym
- 2,5-Cyclohexadiene-1,4-dione, compd. with 1,4-benzenediol (1:1) Synonym
- p-Benzoquinone, compd. with hydroquinone (1:1) Synonym
- Benzoquinone, compd. with hydroquinone Synonym
- Hydroquinone, compd. with p-benzoquinone (1:1) Synonym
- 1,4-Benzenediol, compd. with 2,5-cyclohexadiene-1,4-dione (1:1) Synonym
- Quinhydrone Synonym
- Green hydroquinone Synonym
- p-Benzoquinone-hydroquinone compound (1:1) Synonym
- p-Benzoquinhydrone Synonym
- β-Quinhydrone Synonym
- NSC 36325 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.21 g/mol | CAS Common Chemistry |
| 218.208 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC(=O)C=C1.OC1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6O2.C6H4O2/c2*7-5-1-2-6(8)4-3-5/h1-4,7-8H;1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=BDJXVNRFAQSMAA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 171 °C | CAS Common Chemistry |
| Name | Quinhydrone | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 74.60000000000001 Ų | RDKit |
| 74.6 Ų | RDKit | |
| LogP | 1.3483999999999996 | RDKit |
| 1.3484 | RDKit | |
| Molar Refractivity | 58.065600000000025 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 218.0579088 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 = 218.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H10O4.
