2-(Trifluoromethoxy)benzonitrile

C₈H₄F₃NOCAS 63968-85-4187.12 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 swallowed57.1% of notifiers
H311 Toxic in contact with skin14.3% of notifiers
H312 Harmful in contact with skin57.1% 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 inhaled57.1% of notifiers
H335 May cause respiratory irritation71.4% 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

63968-85-4

SMILES

N#Cc1ccccc1OC(F)(F)F

InChIKey

ACNBBQGAWMHXLA-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

1 names

Benzonitrile, 2-(trifluoromethoxy)-

Work with 2-(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

2-(Trifluoromethoxy)-1,4-benzenedicarbonitrile175278-16-764 % similar 1-Fluoro-2-(trifluoromethoxy)benzene2106-18-553 % similar 2-(Trifluoromethoxy)bromobenzene64115-88-452 % similar 2-Methoxybenzonitrile6609-56-952 % similar 2-(Difluoromethoxy)benzonitrile56935-78-552 % similar 2-Triflnoromethoxybenzyl cyanide137218-25-851 % similar 2-Trifluoromethoxyaniline1535-75-750 % similar 1-Iodo-2-(trifluoromethoxy)benzene175278-00-950 % 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 3-(Trifluoromethoxy)benzonitrile52771-22-9

Elsewhere

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