2-(3-(Trifluoromethoxy)phenyl)acetonitrile

C₉H₆F₃NOCAS 108307-56-8201.15 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 swallowed71.4% of notifiers
H302 Harmful if swallowed28.6% of notifiers
H311 Toxic in contact with skin14.3% of notifiers
H312 Harmful in contact with skin85.7% 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 inhaled85.7% of notifiers
H335 May cause respiratory irritation28.6% 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

108307-56-8

SMILES

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

InChIKey

WZLPHJZVNJXHPV-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

1 names

3-(Trifluoromethoxy)phenylacetonitrile

Work with 2-(3-(Trifluoromethoxy)phenyl)acetonitrile

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-Phenoxyphenyl)acetonitrile51632-29-261 % similar 1-(Bromomethyl)-3-(trifluoromethoxy)benzene159689-88-059 % similar (3-Methoxyphenyl)acetonitrile19924-43-759 % similar 3-(Trifluoromethoxy)benzyl alcohol50823-90-059 % similar 3-(Trifluoromethoxy)benzylamine93071-75-159 % similar 3-(Difluoromethoxy)phenylacetonitrile41429-18-959 % similar 3-Benzyloxyphenylacetonitrile20967-96-858 % similar 1,3-Benzenediacetonitrile626-22-256 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

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 4-(Trifluoromethoxy)phenylacetonitrile49561-96-8 7-Trifluoromethyloxindole56341-40-3 5-(Trifluoromethyl)oxindole71293-62-4

Elsewhere

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