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O-Chloranil
CAS: 2435-53-2 | C6Cl4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2435-53-2
Molecular Formula:
C6Cl4O2
Molecular Mass:
245.88 g/mol
Names and Synonyms:
O-Chloranil
3,5-Cyclohexadiene-1,2-dione, 3,4,5,6-tetrachloro-
o-Benzoquinone, 3,4,5,6-tetrachloro-
o-Benzoquinone, tetrachloro-
3,4,5,6-Tetrachloro-3,5-cyclohexadiene-1,2-dione
o-Chloranil
Isochloranil
3,4,5,6-Tetrachloro-1,2-benzoquinone
Tetrachloro-o-benzoquinone
Tetrachloro-1,2-benzoquinone
3,4,5,6-Tetrachloro-o-benzoquinone
Tetrachloro-o-quinone
3,4,5,6-Tetrachlorocyclohexadiene-1,2-dione
Tetrachloro-ortho-benzoquinone
Tetrachloroorthobenzoquinone
NSC 403503
3,4,5,6-Tetrachlorobenzoquinone
Identifiers:
SMILES:
O=C1C(=O)C(Cl)=C(Cl)C(Cl)=C1Cl
InChI:
InChI=1S/C6Cl4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9
Key Properties
Melting Point
131-132 °C
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 | 245.88 g/mol | CAS Common Chemistry |
| 245.876 g/mol | RDKit | |
| 243.86523996 g/mol | RDKit | |
| Canonical SMILES | O=C1C(=O)C(Cl)=C(Cl)C(Cl)=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6Cl4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9 | CAS Common Chemistry |
| InChI Key | InChIKey=VRGCYEIGVVTZCC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 131-132 °C | CAS Common Chemistry |
| Name | o-Chloranil | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.5166 | RDKit |
| Molar Refractivity | 47.478 | RDKit |
