Barium chloranilate

C6BaCl2O4CAS 13435-46-6344.29 g/mol

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O−OClO−OClBa2+
AlkeneKetoneVinyl halide

Properties

Molecular formula
C6BaCl2O4
Molar mass
344.29 g/mol
Exact mass
343.8226 Da
logP
0.77Crippen estimate
Polar surface area
74.6 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
0

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
13435-46-6
SMILES
[O-]C=1C(=O)C(Cl)=C([O-])C(=O)C1Cl.[Ba+2]
InChI

The InChI we hold for this record describes the parent acid and the metal separately rather than the salt above, so it is not shown here.

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Names and synonyms

4 names
  • 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.

Work with Barium chloranilate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Chloranilic acid87-88-7Parent compound

Similar compounds

[3,6-Dichloro-4,5-di(hydroxy-κO)-3,5-cyclohexadiene-1,2-dionato(2-)]mercury33770-60-457 % similar Chloranil118-75-245 % similar O-Chloranil2435-53-243 % similar Barium carbonate513-77-936 % similar Barium oxalate516-02-936 % similar 2,5-Cyclohexadiene-1,4-dione, 2,3,5,6-tetrahydroxy-, sodium salt (1:2)1887-02-132 % similar 2,3-Dichloro-5,6-dicyano-1,4-benzoquinone84-58-232 % similar Barium acetate543-80-632 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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