2,4,5-Trifluorophenylacetonitrile

C₈H₄F₃NCAS 220141-74-2171.12 g/mol

Open in Covalent MOL file

Aryl halide Nitrile

Properties

Molecular formula: C₈H₄F₃N
Molar mass: 171.12 g/mol
Exact mass: 171.0296 Da
logP: 2.17Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed28.6% of notifiers
H302 Harmful if swallowed57.1% of notifiers
H311 Toxic in contact with skin14.3% of notifiers
H312 Harmful in contact with skin57.1% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H330 Fatal if inhaled14.3% of notifiers
H332 Harmful if inhaled57.1% of notifiers
H335 May cause respiratory irritation85.7% of notifiers

Aggregated from 7 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

220141-74-2

SMILES

C1=C(C(=CC(=C1F)F)F)CC#N

InChIKey

JTYBTJVFXUKNKW-UHFFFAOYSA-N

InChI

InChI=1S/C8H4F3N/c9-6-4-8(11)7(10)3-5(6)1-2-12/h3-4H,1H2

Weigh it out

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

Names and synonyms

1 names

2,4,5-Trifluorobenzyl cyanide

Work with 2,4,5-Trifluorophenylacetonitrile

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

2,4-Difluorophenylacetonitrile656-35-960 % similar 2,5-Difluorobenzeneacetonitrile69584-87-860 % similar 2-Fluorobenzeneacetonitrile326-62-557 % similar 2-(4-Bromo-2-fluorophenyl)acetonitrile114897-91-556 % similar 4-Chloro-2-fluorobenzeneacetonitrile75279-53-756 % similar 3,4-Difluorobenzeneacetonitrile658-99-153 % similar 2-Fluoro-5-(trifluoromethyl)phenylacetonitrile220227-59-853 % similar 2-Fluoro-4-(trifluoromethyl)benzeneacetonitrile239087-11-753 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,3,6-Trifluorobenzeneacetonitrile114152-21-5 2,4,6-Trifluorophenylacetonitrile220227-80-5 3,4,5-Trifluorophenylacetonitrile220228-03-5 2,3,4-Trifluorophenylacetonitrile243666-13-9 3-(Trifluoromethyl)benzonitrile368-77-4 2-(Trifluoromethyl)benzonitrile447-60-9 4-(Trifluoromethyl)benzonitrile455-18-5

Elsewhere

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