4,5-Difluoro-2-methoxybenzonitrile

C₈H₅F₂NOCAS 425702-28-9169.13 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
logP: 1.85Crippen estimate
Polar surface area: 33.0 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H301+H311+H331 Toxic if swallowed, in contact with skin or if inhaled16.7% of notifiers
H301 Toxic if swallowed33.3% of notifiers
H302 Harmful if swallowed66.7% 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 inhaled33.3% of notifiers
H332 Harmful if inhaled66.7% of notifiers
H335 May cause respiratory irritation16.7% of notifiers

Aggregated from 6 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, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

425702-28-9

SMILES

COc1cc(F)c(F)cc1C#N

InChIKey

HACKETIBYOIPCJ-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

1 names

Benzonitrile, 4,5-difluoro-2-methoxy-

Work with 4,5-Difluoro-2-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

1,2-Difluoro-4,5-dimethoxybenzene203059-80-759 % similar 5-Fluoro-2-methoxybenzonitrile189628-38-459 % similar 4-Fluoro-2-methoxybenzonitrile191014-55-859 % similar 2,4,5-Trifluorobenzonitrile98349-22-555 % similar 2-Fluoro-5-methoxybenzonitrile127667-01-054 % similar 4-Fluoro-3-methoxybenzonitrile243128-37-254 % similar 3-Fluoro-4-methoxybenzonitrile331-62-454 % similar 2-Fluoro-4-methoxybenzonitrile94610-82-954 % 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 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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