chempirical

4-Iodobenzoic acid

C7H5IO2CAS 619-58-9248.02 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
270 °C
logP
1.99Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 48 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number
619-58-9
SMILES
O=C(O)c1ccc(I)cc1
InChIKey
GHICCUXQJBDNRN-UHFFFAOYSA-N
InChI
InChI=1S/C7H5IO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)

Weigh it out

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Names and synonyms

7 names
  • p-Iodobenzoic acid
  • p-Iodobenzenecarboxylic acid
  • NSC 176127
  • NSC 3773
  • Benzoic acid, 4-iodo-
  • Benzoic acid, p-iodo-
  • Iodobenzene-4-carboxylic acid

Reactions

Work with 4-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

Terephthalic acid100-21-071 % similar [1,1′-Biphenyl]-4,4′-dicarboxylic acid787-70-263 % similar 3,5-Diiodobenzoic acid19094-48-562 % similar 4,4′-Oxybis[benzoic acid]2215-89-658 % similar 4-Hydroxybenzoic acid99-96-758 % similar Benzoic acid65-85-056 % similar 4,4′-(1,2-Ethenediyl)bis[benzoic acid]100-31-256 % similar 4-Mercaptobenzoic acid1074-36-856 % 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 3-Iodobenzoic acid618-51-9 2-Iodobenzoic acid88-67-5

Elsewhere

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