3-(Trifluoromethyl)phenoxyacetonitrile

C₉H₆F₃NOCAS 2145-31-5201.15 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: 2.61Crippen estimate
Polar surface area: 33.0 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the 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

2145-31-5

SMILES

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

InChIKey

UGZFDPFADQHEMW-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Work with 3-(Trifluoromethyl)phenoxyacetonitrile

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-(3-Chlorophenoxy)acetonitrile43111-32-661 % similar 1-(Phenylmethoxy)-3-(trifluoromethyl)benzene70097-64-261 % similar [3-(Trifluoromethyl)phenyl]acetonitrile2338-76-355 % similar Phenoxyacetonitrile3598-14-955 % similar 1-Methoxy-3-(trifluoromethyl)benzene454-90-051 % similar 3,5-Dichlorophenoxyacetonitrile103140-12-149 % similar 2-(4-Chlorophenoxy)acetonitrile3598-13-849 % similar 3-(Trifluoromethyl)benzoylacetonitrile27328-86-548 % 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 4-Methoxy-3-trifluoromethylbenzonitrile261951-87-5 2-Methoxy-5-(trifluoromethyl)benzonitrile34636-92-5 4-(Trifluoromethoxy)phenylacetonitrile49561-96-8 7-Trifluoromethyloxindole56341-40-3 5-(Trifluoromethyl)oxindole71293-62-4

Elsewhere

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