3-(Trifluoromethoxy)benzonitrile

C₈H₄F₃NOCAS 52771-22-9187.12 g/mol

Open in Covalent MOL file

Alkyl halide Ether Nitrile

Properties

Molecular formula: C₈H₄F₃NO
Molar mass: 187.12 g/mol
Exact mass: 187.0245 Da
logP: 2.46Crippen estimate
Polar surface area: 33.0 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed28.6% of notifiers
H302 Harmful if swallowed71.4% of notifiers
H311 Toxic in contact with skin14.3% of notifiers
H312 Harmful in contact with skin71.4% of notifiers
H315 Causes skin irritation85.7% of notifiers
H319 Causes serious eye irritation85.7% of notifiers
H330 Fatal if inhaled14.3% of notifiers
H332 Harmful if inhaled71.4% of notifiers
H335 May cause respiratory irritation57.1% 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

52771-22-9

SMILES

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

InChIKey

DCZAPXGEZYVQNX-UHFFFAOYSA-N

InChI

InChI=1S/C8H4F3NO/c9-8(10,11)13-7-3-1-2-6(4-7)5-12/h1-4H

Weigh it out

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

Work with 3-(Trifluoromethoxy)benzonitrile

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-Methoxybenzonitrile1527-89-556 % similar 3-(Trifluoromethoxy)phenol827-99-656 % similar 3-(Difluoromethoxy)benzonitrile97582-88-256 % similar 2-(3-(Trifluoromethoxy)phenyl)acetonitrile108307-56-855 % similar 3-Chloro-4-(trifluoromethoxy)benzonitrile129604-26-855 % similar 3-(Trifluoromethoxy)fluorobenzene1077-01-655 % similar 1-Chloro-3-(trifluoromethoxy)benzene772-49-655 % similar 2-(Trifluoromethoxy)-1,4-benzenedicarbonitrile175278-16-754 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Hydroxy-3-(trifluoromethyl)benzonitrile124811-71-8 4-(Trifluoromethyl)phenyl isocyanate1548-13-6 2-(Trifluoromethyl)phenyl isocyanate2285-12-3 4-Hydroxy-2-(trifluoromethyl)benzonitrile320-42-3 3-(Trifluoromethyl)phenyl isocyanate329-01-1 4-(Trifluoromethoxy)benzonitrile332-25-2 2-(Trifluoromethoxy)benzonitrile63968-85-4

Elsewhere

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