chempirical

Acetrizoic acid

C9H6I3NO3CAS 85-36-9556.86 g/mol

Open in Covalent MOL file
OHNIIOOHI
Aryl halideCarboxylic acid

Properties

Molecular formula
C9H6I3NO3
Molar mass
556.86 g/mol
Exact mass
556.7482 Da
Melting point
280–280.5 °C (decomposes)
logP
3.81Crippen estimate
Polar surface area
69.9 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

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

Precautionary statements

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364

Identifiers

CAS number
85-36-9
SMILES
CC(O)=Nc1c(I)cc(I)c(C(=O)O)c1I
InChIKey
GNOGSFBXBWBTIG-UHFFFAOYSA-N
InChI
InChI=1S/C9H6I3NO3/c1-3(14)13-8-5(11)2-4(10)6(7(8)12)9(15)16/h2H,1H3,(H,13,14)(H,15,16)

Weigh it out

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

Names and synonyms

9 names
  • Benzoic acid, 3-(acetylamino)-2,4,6-triiodo-
  • Benzoic acid, 3-acetamido-2,4,6-triiodo-
  • 3-(Acetylamino)-2,4,6-triiodobenzoic acid
  • 3-Acetamido-2,4,6-triiodobenzoic acid
  • 2,4,6-Triiodo-3-acetamidobenzoic acid
  • Urokon
  • 3-Acetylamino-2,4,6-triiodobenzoic acid
  • Opacaron
  • Urokonic acid

Work with Acetrizoic 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

Diatrizoate117-96-468 % similar Diatrizoic acid dihydrate50978-11-563 % similar Iothalamic acid2276-90-656 % similar 3-Hydroxy-2,4,6-triiodobenzoic acid53279-72-455 % similar 3-Amino-2,4,6-triiodobenzoic acid3119-15-154 % similar Metrizoate1949-45-751 % similar 2-(Acetylamino)-6-chlorobenzoic acid19407-42-243 % similar Meglumine diatrizoate131-49-743 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook