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Molecule
Barium Chloranilate
CAS: 13435-46-6 · C6H2BaCl2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13435-46-6
- Molecular Formula
- C6H2BaCl2O4
- Molecular Mass
- 346.31 g/mol
Identifiers
CAS Registry Number
13435-46-6
SMILES
O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl.[Ba]
InChI Key
MKVTZPTZOROPDP-UHFFFAOYSA-N
InChI
InChI=1S/C6H2Cl2O4.Ba/c7-1-3(9)5(11)2(8)6(12)4(1)10;/h9,12H;
Names and Synonyms
- Barium Chloranilate Synonym
- 2,5-Cyclohexadiene-1,4-dione, 2,5-dichloro-3,6-dihydroxy-, barium salt (1:1) Synonym
- p-Benzoquinone, 2,5-dichloro-3,6-dihydroxy-, barium salt (1:1) Synonym
- Barium, [(3,6-dichloro-p-benzoquinon-2,5-ylene)dioxy]- Synonym
- p-Benzoquinone, 2,5-dichloro-3,6-dihydroxy-, barium deriv. Synonym
- Barium chloranilate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 346.31 g/mol | CAS Common Chemistry |
| 346.312 g/mol | RDKit | |
| 348.321 g/mol | chempirical lib | |
| Canonical SMILES | [Ba].O=C1C(Cl)=C(O)C(=O)C(Cl)=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C6H2Cl2O4.Ba/c7-1-3(9)5(11)2(8)6(12)4(1)10;/h9,12H; | CAS Common Chemistry |
| InChI Key | InChIKey=MKVTZPTZOROPDP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Barium chloranilate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 0.7741999999999999 | RDKit |
| 0.7742 | RDKit | |
| Molar Refractivity | 46.78359999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 345.83826110399997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 346.31 g/mol. Edit any field — others recompute live.
