1-Iodo-2-(trifluoromethyl)benzene

C₇H₄F₃ICAS 444-29-1272.01 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide

Properties

Molecular formula: C₇H₄F₃I
Molar mass: 272.01 g/mol
Exact mass: 271.9310 Da
logP: 3.31Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 0

Hazards

Danger

H314 Causes severe skin burns and eye damage85.1% of notifiers
H315 Causes skin irritation14.9% of notifiers
H319 Causes serious eye irritation14.9% of notifiers
H335 May cause respiratory irritation12.8% of notifiers

Aggregated from 47 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+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

444-29-1

SMILES

FC(F)(F)c1ccccc1I

InChIKey

IGZGUYVVBABKOY-UHFFFAOYSA-N

InChI

InChI=1S/C7H4F3I/c8-7(9,10)5-3-1-2-4-6(5)11/h1-4H

Weigh it out

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

Names and synonyms

10 names

Benzene, 1-iodo-2-(trifluoromethyl)-
Toluene, α,α,α-trifluoro-o-iodo-
o-(Trifluoromethyl)iodobenzene
α,α,α-Trifluoro-o-iodotoluene
2-(Trifluoromethyl)iodobenzene
2-Iodobenzotrifluoride
NSC 88291
1-Trifluoromethyl-2-iodobenzene
2-Trifluoromethylphenyl iodide
2-Iodo-1-trifluoromethylbenzene

Work with 1-Iodo-2-(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

1,2-Bis(trifluoromethyl)benzene433-95-462 % similar 1-Methyl-2-(trifluoromethyl)benzene13630-19-854 % similar 4-Chloro-1-iodo-2-(trifluoromethyl)benzene23399-77-150 % similar 2,6-Bis(trifluoromethyl)benzonitrile25753-25-750 % similar 4-Bromo-1-iodo-2-(trifluoromethyl)benzene364-12-550 % similar 1-Bromo-2-(trifluoromethyl)benzene392-83-650 % similar 2-Fluorobenzotrifluoride392-85-850 % similar 2-(Trifluoromethyl)benzonitrile447-60-950 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-Iodo-3-(trifluoromethyl)benzene401-81-0 1-Iodo-4-(trifluoromethyl)benzene455-13-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook