1-Iodo-4-(trifluoromethyl)benzene

C7H4F3ICAS 455-13-0272.01 g/mol

Open in Covalent MOL file
FFFI
Alkyl halideAryl halide

Properties

Molecular formula
C7H4F3I
Molar mass
272.01 g/mol
Exact mass
271.9310 Da
Density
1.85 g/mL
Melting point
167–168 °C
logP
3.31Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from 64 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
455-13-0
SMILES
FC(F)(F)c1ccc(I)cc1
InChIKey
SKGRFPGOGCHDPC-UHFFFAOYSA-N
InChI
InChI=1S/C7H4F3I/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H

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Names and synonyms

13 names · show all
  • Benzene, 1-iodo-4-(trifluoromethyl)-
  • Toluene, α,α,α-trifluoro-p-iodo-
  • p-(Trifluoromethyl)iodobenzene
  • 4-Iodobenzotrifluoride
  • α,α,α-Trifluoro-p-iodotoluene
  • p-Iodobenzotrifluoride
  • 4-(Trifluoromethyl)iodobenzene
  • 4-Iodo-1-(trifluoromethyl)benzene
  • 4-(Trifluoromethyl)phenyl iodide
  • p-Iodo(trifluoromethyl)benzene
  • 4-Iodo(trifluoromethyl)benzene
  • 1-Trifluoromethyl-4-iodobenzene
  • 4-Trifluoromethyl-1-iodobenzene

Work with 1-Iodo-4-(trifluoromethyl)benzene

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-Bis(trifluoromethyl)benzene433-19-267 % similar 1-Iodo-3,5-bis(trifluoromethyl)benzene328-73-457 % similar 4-Fluorobenzotrifluoride402-44-852 % similar Tris(4-trifluoromethylphenyl)phosphine13406-29-650 % similar 1-tert-Butyl-4-iodobenzene35779-04-550 % similar 1-Bromo-4-(trifluoromethyl)benzene402-43-750 % similar 4-(Trifluoromethyl)phenol402-45-950 % similar 4-(Trifluoromethyl)aniline455-14-150 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-Iodo-3-(trifluoromethyl)benzene401-81-0 1-Iodo-2-(trifluoromethyl)benzene444-29-1

Elsewhere

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