4-Fluoro-2-methoxybenzonitrile

C₈H₆FNOCAS 191014-55-8151.14 g/mol

Open in Covalent MOL file

Aryl halide Ether Nitrile

Properties

Molecular formula: C₈H₆FNO
Molar mass: 151.14 g/mol
Exact mass: 151.0433 Da
logP: 1.71Crippen 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 inhaled11.1% of notifiers
H301 Toxic if swallowed22.2% of notifiers
H302 Harmful if swallowed55.6% of notifiers
H311 Toxic in contact with skin22.2% of notifiers
H312 Harmful in contact with skin55.6% of notifiers
H315 Causes skin irritation88.9% of notifiers
H319 Causes serious eye irritation88.9% of notifiers
H331 Toxic if inhaled22.2% of notifiers
H332 Harmful if inhaled55.6% of notifiers
H335 May cause respiratory irritation44.4% of notifiers

Aggregated from 9 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

191014-55-8

SMILES

COC1=C(C=CC(=C1)F)C#N

InChIKey

HGBKZVIQHCUHRI-UHFFFAOYSA-N

InChI

InChI=1S/C8H6FNO/c1-11-8-4-7(9)3-2-6(8)5-10/h2-4H,1H3

Weigh it out

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

Work with 4-Fluoro-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

2,4-Dimethoxybenzonitrile4107-65-764 % similar 2,4-Difluorobenzonitrile3939-09-159 % similar 4,5-Difluoro-2-methoxybenzonitrile425702-28-959 % similar 4-Fluoro-1,2-dimethoxybenzene398-62-958 % similar 4-Fluoro-1,2-benzenedicarbonitrile65610-14-258 % similar 2,3-Difluoro-4-methoxybenzonitrile256417-12-657 % similar 2-Methoxybenzonitrile6609-56-956 % similar 4-Fluoro-2-methylbenzonitrile147754-12-956 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Fluoro-4-methylphenyl isocyanate102561-42-2 2-Fluoro-5-methoxybenzonitrile127667-01-0 1-Fluoro-4-(isocyanatomethyl)benzene132740-43-3 5-Fluoro-2-methoxybenzonitrile189628-38-4 2-Fluoro-5-methylphenyl isocyanate190774-50-6 4-Cyano-2-fluorobenzyl alcohol219873-06-0 4-Fluoro-3-methoxybenzonitrile243128-37-2 3-Fluoro-4-methoxybenzonitrile331-62-4

Elsewhere

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