2,3-Difluoro-4-methoxybenzonitrile

C₈H₅F₂NOCAS 256417-12-6169.13 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 Toxic if swallowed20% of notifiers
H302 Harmful if swallowed80% 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 inhaled20% of notifiers
H332 Harmful if inhaled80% of notifiers

Aggregated from 5 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, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

256417-12-6

SMILES

COc1ccc(C#N)c(F)c1F

InChIKey

WCUIDHSEDJPJKI-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

1 names

Benzonitrile, 2,3-difluoro-4-methoxy-

Work with 2,3-Difluoro-4-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

4-Ethoxy-2,3-difluorobenzonitrile126162-96-763 % similar 2,3,4-Trimethoxybenzonitrile43020-38-858 % similar 5-Fluoro-2-methoxybenzonitrile189628-38-457 % similar 4-Fluoro-2-methoxybenzonitrile191014-55-857 % similar 4-Methoxy-1-naphthalenecarbonitrile5961-55-756 % similar 2,3,4-Trifluorobenzonitrile143879-80-553 % similar 2,3,4-Trifluoroanisole203245-16-353 % similar 2-Methoxybenzonitrile6609-56-953 % 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 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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