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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
Names and Synonyms:
Barium Chloranilate
2,5-Cyclohexadiene-1,4-dione, 2,5-dichloro-3,6-dihydroxy-, barium salt (1:1)
p-Benzoquinone, 2,5-dichloro-3,6-dihydroxy-, barium salt (1:1)
Barium, [(3,6-dichloro-p-benzoquinon-2,5-ylene)dioxy]-
p-Benzoquinone, 2,5-dichloro-3,6-dihydroxy-, barium deriv.
Barium chloranilate
Identifiers:
SMILES:
O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl.[Ba]
InChI:
InChI=1S/C6H2Cl2O4.Ba/c7-1-3(9)5(11)2(8)6(12)4(1)10;/h9,12H;
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 | 346.31 g/mol | CAS Common Chemistry |
| 346.312 g/mol | RDKit | |
| 345.83826110399997 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 46.78359999999999 | RDKit |
