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Chloro-1,4-Benzoquinone
CAS: 695-99-8 | C6H3ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
695-99-8
Molecular Formula:
C6H3ClO2
Molecular Mass:
142.54 g/mol
Names and Synonyms:
Chloro-1,4-Benzoquinone
2,5-Cyclohexadiene-1,4-dione, 2-chloro-
p-Benzoquinone, 2-chloro-
p-Benzoquinone, chloro-
2-Chloro-2,5-cyclohexadiene-1,4-dione
Monochloro-p-benzoquinone
2-Chloro-p-benzoquinone
2-Chloro-1,4-benzoquinone
Chloro-p-benzoquinone
Monochloroquinone
Chloroquinone
Chloro-1,4-benzoquinone
2-Chloroquinone
NSC 526777
Identifiers:
SMILES:
O=C1C=CC(=O)C(Cl)=C1
InChI:
InChI=1S/C6H3ClO2/c7-5-3-4(8)1-2-6(5)9/h1-3H
Key Properties
Melting Point
56-56.5 °C @ Solvent: Ethanol, Water
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 | 142.54 g/mol | CAS Common Chemistry |
| 142.541 g/mol | RDKit | |
| 141.982157016 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC(=O)C(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H3ClO2/c7-5-3-4(8)1-2-6(5)9/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=WOGWYSWDBYCVDY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 56-56.5 °C @ Solvent: Ethanol, Water | CAS Common Chemistry |
| Name | Chloro-1,4-benzoquinone | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 0.8170999999999999 | RDKit |
| Molar Refractivity | 33.089999999999996 | RDKit |
