2-Fluoro-6-(2,2,2-trifluoroethoxy)benzonitrile

C₉H₅F₄NOCAS 119584-74-6219.14 g/mol

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Alkyl halide Aryl halide Ether Nitrile

Properties

Molecular formula: C₉H₅F₄NO
Molar mass: 219.14 g/mol
Exact mass: 219.0307 Da
Melting point: 83–85 °C
logP: 2.64Crippen estimate
Polar surface area: 33.0 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Danger

H301 Toxic if swallowed100% of notifiers
H311 Toxic in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H331 Toxic 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, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

119584-74-6

SMILES

N#Cc1c(F)cccc1OCC(F)(F)F

InChIKey

KPUXDDKZMLVAEI-UHFFFAOYSA-N

InChI

InChI=1S/C9H5F4NO/c10-7-2-1-3-8(6(7)4-14)15-5-9(11,12)13/h1-3H,5H2

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Names and synonyms

1 names

Benzonitrile, 2-fluoro-6-(2,2,2-trifluoroethoxy)-

Work with 2-Fluoro-6-(2,2,2-trifluoroethoxy)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

2,6-Bis(2,2,2-trifluoroethoxy)benzonitrile93624-57-879 % similar 2-Ethoxy-6-(2,2,2-trifluoroethoxy)benzonitrile175204-04-368 % similar 2-[(4-Chlorophenyl)methoxy]-6-fluorobenzonitrile175204-10-157 % similar 2-Fluoro-6-methoxybenzonitrile94088-46-756 % similar 2-Fluoro-6-(4-methylbenzyloxy)benzonitrile175204-09-856 % similar 2-Fluoro-6-phenoxybenzonitrile175204-06-555 % similar 3-Bromo-2,6-bis(2,2,2-trifluoroethoxy)benzonitrile175204-13-455 % similar 2,6-Difluorobenzonitrile1897-52-553 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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