chempirical

3-Hydroxy-2,4,6-triiodobenzoic acid

C7H3I3O3CAS 53279-72-4515.81 g/mol

Open in Covalent MOL file
OHOIIOHI
Aryl halideCarboxylic acidPhenol

Properties

Molecular formula
C7H3I3O3
Molar mass
515.81 g/mol
Exact mass
515.7216 Da
Melting point
206–208 °C
logP
2.90Crippen estimate
Polar surface area
57.5 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
1

Identifiers

CAS number
53279-72-4
SMILES
O=C(O)c1c(I)cc(I)c(O)c1I
InChIKey
GIAVHGFPMPSIFI-UHFFFAOYSA-N
InChI
InChI=1S/C7H3I3O3/c8-2-1-3(9)6(11)5(10)4(2)7(12)13/h1,11H,(H,12,13)

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Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names
  • Benzoic acid, 3-hydroxy-2,4,6-triiodo-
  • 2,4,6-Triiodo-3-hydroxybenzoic acid
  • NSC 82352

Work with 3-Hydroxy-2,4,6-triiodobenzoic acid

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

3-Amino-2,4,6-triiodobenzoic acid3119-15-163 % similar 3,5-Diiodo-4-hydroxybenzoic acid618-76-858 % similar Acetrizoic acid85-36-955 % similar 2,3,5-Triiodobenzoic acid88-82-445 % similar 5-Amino-2,4,6-triiodo-1,3-benzenedicarboxylic acid35453-19-142 % similar 3-Hydroxy-4-iodobenzoic acid58123-77-641 % similar 4-Hydroxy-3,5-dimethylbenzoic acid4919-37-341 % similar 2-Fluoro-6-iodobenzoic acid111771-08-540 % similar

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

Elsewhere

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