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Benzoquinone Dioxime
CAS: 105-11-3 | C6H6N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
105-11-3
Molecular Formula:
C6H6N2O2
Molecular Mass:
138.13 g/mol
Names and Synonyms:
Benzoquinone Dioxime
2,5-Cyclohexadiene-1,4-dione, 1,4-dioxime
p-Benzoquinone, dioxime
2,5-Cyclohexadiene-1,4-dione, dioxime
Benzoquinone dioxime
p-Quinone dioxime
p-Quinone oxime
1,4-Benzoquinone dioxime
Actor Q
Vulnoc GM
Quinone dioxime
Vulnoc GM-P
GM-P
NSC 14433
NSC 4774
Vulnoc DM
Luxomaxx K-CDO
Identifiers:
SMILES:
ON=C1C=CC(=NO)C=C1
InChI:
InChI=1S/C6H6N2O2/c9-7-5-1-2-6(8-10)4-3-5/h1-4,9-10H
Key Properties
Melting Point
243 °C (decomp)
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 | 138.13 g/mol | CAS Common Chemistry |
| 138.126 g/mol | RDKit | |
| 138.042927432 g/mol | RDKit | |
| Canonical SMILES | ON=C1C=CC(=NO)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N2O2/c9-7-5-1-2-6(8-10)4-3-5/h1-4,9-10H | CAS Common Chemistry |
| InChI Key | InChIKey=LNHURPJLTHSVMU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 243 °C (decomp) | CAS Common Chemistry |
| Name | Benzoquinone dioxime | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 65.18 Ų | RDKit |
| LogP | 0.7727999999999999 | RDKit |
| Molar Refractivity | 36.723 | RDKit |
