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Molecule
[3,6-Dichloro-4,5-Di(Hydroxy-Κo)-3,5-Cyclohexadiene-1,2-Dionato(2-)]Mercury
CAS: 33770-60-4 · C6Cl2HgO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 33770-60-4
- Molecular Formula
- C6Cl2HgO4
- Molecular Mass
- 407.56 g/mol
Identifiers
CAS Registry Number
33770-60-4
SMILES
O=C1C(=O)C(Cl)=C([O-])C([O-])=C1Cl.[Hg+2]
InChI Key
HISBJHFQGVDTNZ-UHFFFAOYSA-L
InChI
InChI=1S/C6H2Cl2O4.Hg/c7-1-3(9)5(11)2(8)6(12)4(1)10;/h9,11H;/q;+2/p-2
Names and Synonyms
- [3,6-Dichloro-4,5-Di(Hydroxy-Κo)-3,5-Cyclohexadiene-1,2-Dionato(2-)]Mercury Synonym
- Mercury, [3,6-dichloro-4,5-di(hydroxy-κO)-3,5-cyclohexadiene-1,2-dionato(2-)]- Synonym
- p-Benzoquinone, 2,5-dichloro-3,6-dihydroxy-, mercury(2+) salt Synonym
- Mercury, [2,5-dichloro-3,6-dihydroxy-2,5-cyclohexadiene-1,4-dionato(2-)-O1,O6]- Synonym
- 2,5-Cyclohexadiene-1,4-dione, 2,5-dichloro-3,6-dihydroxy-, mercury complex Synonym
- [3,6-Dichloro-4,5-di(hydroxy-κO)-3,5-cyclohexadiene-1,2-dionato(2-)]mercury Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 407.56 g/mol | CAS Common Chemistry |
| 407.88800684 g/mol | RDKit | |
| 407.558 g/mol | RDKit | |
| 410.578 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C(=O)C(Cl)=C2[O-][Hg+2][O-]C2=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H2Cl2O4.Hg/c7-1-3(9)5(11)2(8)6(12)4(1)10;/h9,11H;/q;+2/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=HISBJHFQGVDTNZ-UHFFFAOYSA-L | CAS Common Chemistry |
| Name | [3,6-Dichloro-4,5-di(hydroxy-κO)-3,5-cyclohexadiene-1,2-dionato(2-)]mercury | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 80.26 Ų | RDKit |
| LogP | -1.2429 | RDKit |
| Molar Refractivity | 35.772 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 407.558 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 407.56 g/mol. Edit any field — others recompute live.
