2,3,5-Triiodobenzoic acid

C7H3I3O2CAS 88-82-4499.81 g/mol

Open in Covalent MOL file
OHOIII
Aryl halideCarboxylic acid

Properties

Molecular formula
C7H3I3O2
Molar mass
499.81 g/mol
Exact mass
499.7267 Da
Melting point
224–226 °C
Water solubility
insoluble
logP
3.20Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
88-82-4
SMILES
O=C(O)c1cc(I)cc(I)c1I
InChIKey
ZMZGFLUUZLELNE-UHFFFAOYSA-N
InChI
InChI=1S/C7H3I3O2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H,11,12)

Weigh it out

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

Names and synonyms

9 names
  • Benzoic acid, 2,3,5-triiodo-
  • TIB
  • TIBA
  • 2,3,5-TIBA
  • Triiodobenzoic acid
  • Floraltone
  • Johnkolor
  • A 20812
  • NSC 2582

Work with 2,3,5-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

3,5-Diiodosalicylic acid133-91-567 % similar 2-Amino-3,5-diiodobenzoic acid609-86-965 % similar 2,5-Diiodobenzoic acid14192-12-261 % similar 5-Iodosalicylic acid119-30-250 % similar 3,5-Diiodobenzoic acid19094-48-550 % similar 5-Iodo-2-methylbenzoic acid54811-38-050 % similar 2-Fluoro-5-iodobenzoic acid124700-41-049 % similar 2-Chloro-5-iodobenzoic acid19094-56-549 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook