4-Iodo-2-(trifluoromethyl)benzonitrile

C₈H₃F₃INCAS 101066-87-9297.02 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide Nitrile

Properties

Molecular formula: C₈H₃F₃IN
Molar mass: 297.02 g/mol
Exact mass: 296.9262 Da
logP: 3.18Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed95.1% of notifiers
H312 Harmful in contact with skin95.1% of notifiers
H315 Causes skin irritation97.6% of notifiers
H319 Causes serious eye irritation97.6% of notifiers
H332 Harmful if inhaled95.1% of notifiers
H335 May cause respiratory irritation95.1% of notifiers

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

101066-87-9

SMILES

C1=CC(=C(C=C1I)C(F)(F)F)C#N

InChIKey

RBRTXKYFMXVIER-UHFFFAOYSA-N

InChI

InChI=1S/C8H3F3IN/c9-8(10,11)7-3-6(12)2-1-5(7)4-13/h1-3H

Weigh it out

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

Work with 4-Iodo-2-(trifluoromethyl)benzonitrile

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

4-Cyano-3-(trifluoromethyl)aniline654-70-660 % similar 2-(Trifluoromethyl)benzonitrile447-60-956 % similar 2-Fluoro-4-iodobenzonitrile137553-42-556 % similar 4-Isothiocyanato-2-(trifluoromethyl)benzonitrile143782-23-453 % similar 2-Fluoro-5-iodobenzonitrile351003-36-651 % similar 5-Fluoro-2-(trifluoromethyl)benzonitrile240800-45-749 % similar 5-Bromo-2-(trifluoromethyl)benzonitrile1208076-28-147 % similar 2-Chloro-5-iodobenzonitrile289039-29-847 % similar

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

Elsewhere

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