1-Iodo-3-(trifluoromethyl)benzene

C7H4F3ICAS 401-81-0272.01 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
Boiling point
82–82.5 °C (at 25 Torr)
logP
3.31Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
0

Hazards

Danger
Corrosive (GHS05)Irritant (GHS07)

Aggregated from 59 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P337+P317, P363, P403+P233, P405, P501

Identifiers

CAS number
401-81-0
SMILES
FC(F)(F)c1cccc(I)c1
InChIKey
IGISPMBUGPHLBY-UHFFFAOYSA-N
InChI
InChI=1S/C7H4F3I/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H

Weigh it out

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

Names and synonyms

14 names · show all
  • Benzene, 1-iodo-3-(trifluoromethyl)-
  • Toluene, α,α,α-trifluoro-m-iodo-
  • α,α,α-Trifluoro-m-iodotoluene
  • m-(Trifluoromethyl)iodobenzene
  • 3-(Trifluoromethyl)iodobenzene
  • m-Iodobenzotrifluoride
  • 3-Iodo-1-(trifluoromethyl)benzene
  • 3-Iodo-α,α,α-trifluorotoluene
  • 3-Trifluoromethyl-1-iodobenzene
  • 3-(Trifluoromethyl)phenyl iodide
  • 3-Iodo(trifluoromethyl)benzene
  • 3-Iodobenzotrifluoride
  • NSC 88322
  • 1-Trifluoromethyl-3-iodobenzene

Work with 1-Iodo-3-(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

3,5-Bis(trifluoromethyl)benzene402-31-365 % similar 1-Iodo-3,5-bis(trifluoromethyl)benzene328-73-460 % similar 1,3-Diiodobenzene626-00-659 % similar Alpha,alpha,alpha,3-Tetrafluorotoluene401-80-956 % similar 3-Chlorobenzotrifluoride98-15-754 % similar 1-(Trichloromethyl)-3-(trifluoromethyl)benzene16766-90-852 % similar 1-Bromo-3-(trifluoromethyl)benzene401-78-552 % similar 1-Methyl-3-(trifluoromethyl)benzene401-79-652 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-Iodo-2-(trifluoromethyl)benzene444-29-1 1-Iodo-4-(trifluoromethyl)benzene455-13-0

Elsewhere

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