2-(Difluoromethoxy)benzonitrile

C₈H₅F₂NOCAS 56935-78-5169.13 g/mol

Open in Covalent MOL file

Alkyl halide Ether Nitrile

Properties

Molecular formula: C₈H₅F₂NO
Molar mass: 169.13 g/mol
Exact mass: 169.0339 Da
logP: 2.16Crippen 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

56935-78-5

SMILES

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

InChIKey

PLTPHQGNJHSBBR-UHFFFAOYSA-N

InChI

InChI=1S/C8H5F2NO/c9-8(10)12-7-4-2-1-3-6(7)5-11/h1-4,8H

Weigh it out

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

Work with 2-(Difluoromethoxy)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

1-Bromo-2-(difluoromethoxy)benzene175278-33-852 % similar 2-Methoxybenzonitrile6609-56-952 % similar 2-(Trifluoromethoxy)benzonitrile63968-85-452 % similar 2-(Difluoromethoxy)phenylacetonitrile41429-22-551 % similar 2-(Difluoromethoxy)aniline22236-04-050 % similar 3-(Difluoromethoxy)benzonitrile97582-88-247 % similar 2-Ethoxybenzonitrile6609-57-047 % similar 2-(Difluoromethoxy)benzaldehyde71653-64-047 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,6-Difluoro-4-methoxybenzonitrile123843-66-3 2,4-Difluoro-3-methoxybenzonitrile220353-20-8 4,6-Difluorooxindole247564-57-4 2,3-Difluoro-4-methoxybenzonitrile256417-12-6 4,5-Difluoro-2-methoxybenzonitrile425702-28-9 5,6-Difluorooxindole71294-07-0 4,5-Difluorooxindole850429-64-0 4-(Difluoromethoxy)benzonitrile90446-25-6

Elsewhere

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