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Molecule
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
Identifiers
CAS Registry Number
2435-53-2
SMILES
O=C1C(=O)C(Cl)=C(Cl)C(Cl)=C1Cl
InChI Key
VRGCYEIGVVTZCC-UHFFFAOYSA-N
InChI
InChI=1S/C6Cl4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9
Names and Synonyms
- O-Chloranil Synonym
- 3,5-Cyclohexadiene-1,2-dione, 3,4,5,6-tetrachloro- Synonym
- o-Benzoquinone, 3,4,5,6-tetrachloro- Synonym
- o-Benzoquinone, tetrachloro- Synonym
- 3,4,5,6-Tetrachloro-3,5-cyclohexadiene-1,2-dione Synonym
- o-Chloranil Synonym
- Isochloranil Synonym
- 3,4,5,6-Tetrachloro-1,2-benzoquinone Synonym
- Tetrachloro-o-benzoquinone Synonym
- Tetrachloro-1,2-benzoquinone Synonym
- 3,4,5,6-Tetrachloro-o-benzoquinone Synonym
- Tetrachloro-o-quinone Synonym
- 3,4,5,6-Tetrachlorocyclohexadiene-1,2-dione Synonym
- Tetrachloro-ortho-benzoquinone Synonym
- Tetrachloroorthobenzoquinone Synonym
- NSC 403503 Synonym
- 3,4,5,6-Tetrachlorobenzoquinone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 245.88 g/mol | CAS Common Chemistry |
| 245.876 g/mol | RDKit | |
| 245.864 g/mol | chempirical lib | |
| 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 |
| 2.71 | chempirical lib | |
| Molar Refractivity | 47.478 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 243.86523996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 245.88 g/mol. Edit any field — others recompute live.
