2,4-Difluoro-3-methoxybenzonitrile

C₈H₅F₂NOCAS 220353-20-8169.13 g/mol

Open in Covalent MOL file

Aryl halide Ether Nitrile

Properties

Molecular formula: C₈H₅F₂NO
Molar mass: 169.13 g/mol
Exact mass: 169.0339 Da
Melting point: 41–42 °C
logP: 1.85Crippen estimate
Polar surface area: 33.0 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H302 Harmful 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
H332 Harmful if inhaled100% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P405, P501

Identifiers

CAS number

220353-20-8

SMILES

COc1c(F)ccc(C#N)c1F

InChIKey

RWTCBZZFDKXOLX-UHFFFAOYSA-N

InChI

InChI=1S/C8H5F2NO/c1-12-8-6(9)3-2-5(4-11)7(8)10/h2-3H,1H3

Weigh it out

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

Names and synonyms

3 names

Benzonitrile, 2,4-difluoro-3-methoxy-
2,4-Difluoro-3-methoxy-benzonitrile
3-Cyano-2,6-difluoroanisole

Work with 2,4-Difluoro-3-methoxybenzonitrile

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

2,3,6-Trifluoroanisole4920-34-761 % similar 2,3,4-Trifluorobenzonitrile143879-80-559 % similar 2,4-Difluoro-3-methylbenzonitrile847502-87-857 % similar 2-Fluoro-5-methoxybenzonitrile127667-01-054 % similar 2-Fluoro-4-methoxybenzonitrile94610-82-954 % similar 3-Chloro-2,4-difluorobenzonitrile887267-38-153 % similar 2,3,4-Trimethoxybenzonitrile43020-38-850 % similar 2,3-Difluorobenzonitrile21524-39-049 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,6-Difluoro-4-methoxybenzonitrile123843-66-3 4,6-Difluorooxindole247564-57-4 2,3-Difluoro-4-methoxybenzonitrile256417-12-6 4,5-Difluoro-2-methoxybenzonitrile425702-28-9 2-(Difluoromethoxy)benzonitrile56935-78-5 5,6-Difluorooxindole71294-07-0 4,5-Difluorooxindole850429-64-0 4-(Difluoromethoxy)benzonitrile90446-25-6

Elsewhere

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