chempirical

3-Iodobenzoic acid

C7H5IO2CAS 618-51-9248.02 g/mol

Open in Covalent MOL file
OHOI
Aryl halideCarboxylic acid

Properties

Molecular formula
C7H5IO2
Molar mass
248.02 g/mol
Exact mass
247.9334 Da
Melting point
188.3 °C
logP
1.99Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Identifiers

CAS number
618-51-9
SMILES
O=C(O)c1cccc(I)c1
InChIKey
KVBWBCRPWVKFQT-UHFFFAOYSA-N
InChI
InChI=1S/C7H5IO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)

Weigh it out

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

Names and synonyms

8 names
  • NSC 176131
  • Benzoic acid, 3-iodo-
  • Benzoic acid, m-iodo-
  • m-Iodobenzoic acid
  • m-Carboxyiodobenzene
  • 3-Iodobenzenecarboxylic acid
  • Benzoic acid, 3-(iodocarbonyl)-
  • NSC 74693

Reactions

Work with 3-Iodobenzoic 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

Isophthalic acid121-91-569 % similar 3,5-Diiodobenzoic acid19094-48-564 % similar 3-Fluorobenzoic acid455-38-958 % similar 3-Chlorobenzoic acid535-80-858 % similar 3-Bromobenzoic acid585-76-258 % similar 3-Hydroxybenzoic acid99-06-958 % similar 3,3′-Dithiobis[benzoic acid]1227-49-256 % similar 3-Iodoacetophenone14452-30-356 % similar

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

Same formula

3-Hydroxy-4-iodobenzaldehyde135242-71-6 5-Iodosalicylaldehyde1761-62-2 4-Iodobenzoic acid619-58-9 2-Iodobenzoic acid88-67-5

Elsewhere

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