3,4,5-Trifluorophenylacetonitrile

C₈H₄F₃NCAS 220228-03-5171.12 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 swallowed16.7% of notifiers
H302 Harmful if swallowed66.7% of notifiers
H311 Toxic in contact with skin16.7% of notifiers
H312 Harmful in contact with skin66.7% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H331 Toxic if inhaled16.7% of notifiers
H332 Harmful if inhaled66.7% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

220228-03-5

SMILES

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

InChIKey

TVSLNRQODQRVJZ-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Work with 3,4,5-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

3,4-Difluorobenzeneacetonitrile658-99-162 % similar 3,5-Difluorophenylacetonitrile122376-76-557 % similar (4-Chloro-3-fluoro-phenyl)-acetonitrile251570-03-355 % similar 3-Fluoro-4-bromoobenzyl cyanide499983-13-055 % similar 3-Fluoro-4-methoxyphenylacetonitrile404-90-050 % similar 2-(3-Bromo-4-fluorophenyl)acetonitrile501420-63-950 % similar 2,3-Difluorophenylacetonitrile145689-34-548 % similar (3-Cyanomethyl-5-methylphenyl)acetonitrile120511-74-248 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,3,6-Trifluorobenzeneacetonitrile114152-21-5 2,4,5-Trifluorophenylacetonitrile220141-74-2 2,4,6-Trifluorophenylacetonitrile220227-80-5 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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