chempirical

1-(4-Iodophenyl)ethan-1-one

C8H7IOCAS 13329-40-3246.05 g/mol

Open in Covalent MOL file
OI
Aryl halideKetone

Properties

Molecular formula
C8H7IO
Molar mass
246.05 g/mol
Exact mass
245.9542 Da
Melting point
86 °C
Boiling point
142–144 °C (at 12 Torr)
logP
2.49Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
13329-40-3
SMILES
CC(=O)c1ccc(I)cc1
InChIKey
JZJWCDQGIPQBAO-UHFFFAOYSA-N
InChI
InChI=1S/C8H7IO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3

Weigh it out

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

Names and synonyms

19 names · show all
  • 4-Iodoacetophenone
  • Ethanone, 1-(4-iodophenyl)-
  • Acetophenone, 4′-iodo-
  • Acetophenone, p-iodo-
  • 1-(4-Iodophenyl)ethanone
  • 4′-Iodoacetophenone
  • p-Iodoacetophenone
  • p-Acetylphenyl iodide
  • 1-(4-Iodophenyl)-1-ethanone
  • 4-Acetylphenyl iodide
  • 4-Iodophenyl methyl ketone
  • p-Iodophenyl methyl ketone
  • 1-Acetyl-4-iodobenzene
  • NSC 97396
  • 4-Acetyl-1-iodobenzene
  • 1-Iodo-4-acetylbenzene
  • Methyl 4-iodophenyl ketone
  • 4-Acetyliodobenzene
  • Methyl p-iodophenyl ketone

Work with 1-(4-Iodophenyl)ethan-1-one

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

1,4-Diacetylbenzene1009-61-671 % similar 4,4'-Diacetylbiphenyl787-69-963 % similar P-Methylacetophenone122-00-958 % similar Acetophenone98-86-256 % similar 1,1′-(Oxydi-4,1-phenylene)bis[ethanone]2615-11-456 % similar 4′-Fluoroacetophenone403-42-956 % similar P-Bromoacetophenone99-90-156 % similar P-Chloroacetophenone99-91-256 % similar

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

Same formula

3-Iodoacetophenone14452-30-3 2'-Iodoacetophenone2142-70-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook