chempirical

Calcium benzoate

C14H10CaO4CAS 2090-05-3282.31 g/mol

Open in Covalent MOL file
O−OO−OCa2+
Carboxylic acid

Properties

Molecular formula
C14H10CaO4
Molar mass
282.31 g/mol
Exact mass
282.0205 Da
logP
1.00Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Identifiers

CAS number
2090-05-3
SMILES
[O-]C(=O)c1ccccc1.[O-]C(=O)c1ccccc1.[Ca+2]
InChIKey
XHPUEGFRYMODBR-UHFFFAOYSA-N
InChI
InChI=1S/C7H6O2.Ca/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);

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Names and synonyms

5 names
  • Benzoic acid, calcium salt (2:1)
  • Benzoic acid, calcium salt
  • Calcium dibenzoate
  • Benzocalol
  • E 213

Work with Calcium benzoate

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

Similar compounds

Ferric benzoate14534-87-375 % similar Silver benzoate532-31-075 % similar Sodium benzoate532-32-175 % similar Lithium benzoate553-54-875 % similar Zinc benzoate553-72-075 % similar Potassium benzoate582-25-275 % similar Mercury benzoate583-15-375 % similar 1-Benzyl-3-carboxypyridinium hydroxide inner salt15990-43-947 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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