4-(Trifluoromethoxy)phenylacetonitrile

C₉H₆F₃NOCAS 49561-96-8201.15 g/mol

Open in Covalent MOL file

Alkyl halide Ether Nitrile

Properties

Molecular formula: C₉H₆F₃NO
Molar mass: 201.15 g/mol
Exact mass: 201.0401 Da
logP: 2.65Crippen estimate
Polar surface area: 33.0 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Danger

H301 Toxic if swallowed10.6% of notifiers
H302 Harmful if swallowed89.4% of notifiers
H312 Harmful in contact with skin97.9% of notifiers
H315 Causes skin irritation17% of notifiers
H319 Causes serious eye irritation17% of notifiers
H332 Harmful if inhaled97.9% of notifiers

Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

49561-96-8

SMILES

C1=CC(=CC=C1CC#N)OC(F)(F)F

InChIKey

LYFCAROXYJTUQF-UHFFFAOYSA-N

InChI

InChI=1S/C9H6F3NO/c10-9(11,12)14-8-3-1-7(2-4-8)5-6-13/h1-4H,5H2

Weigh it out

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

Work with 4-(Trifluoromethoxy)phenylacetonitrile

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

1,4-Benzenediacetonitrile622-75-356 % similar (4-Methoxyphenyl)acetonitrile104-47-255 % similar 4-(Trifluoromethoxy)benzenemethanol1736-74-955 % similar [4-(Trifluoromethoxy)phenyl]methanethiol175278-03-255 % similar 4-(Trifluoromethyl)benzeneacetonitrile2338-75-255 % similar 4-(Trifluoromethoxy)benzonitrile332-25-255 % similar 4-Trifluoromethoxybenzyl bromide50824-05-055 % similar 4-(Trifluoromethoxy)benzyl chloride65796-00-155 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-(3-(Trifluoromethoxy)phenyl)acetonitrile108307-56-8 2-Triflnoromethoxybenzyl cyanide137218-25-8 6-Trifluoromethyloxindole1735-89-3 3-(Trifluoromethyl)phenoxyacetonitrile2145-31-5 4-Methoxy-3-trifluoromethylbenzonitrile261951-87-5 2-Methoxy-5-(trifluoromethyl)benzonitrile34636-92-5 7-Trifluoromethyloxindole56341-40-3 5-(Trifluoromethyl)oxindole71293-62-4

Elsewhere

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