3-Ethoxy-4-methoxybenzonitrile

C₁₀H₁₁NO₂CAS 60758-86-3177.20 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₀H₁₁NO₂
Molar mass: 177.20 g/mol
Exact mass: 177.0790 Da
Melting point: 70 °C
logP: 1.97Crippen estimate
Polar surface area: 42.3 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 3

Hazards

Danger

H301+H311+H331 Toxic if swallowed, in contact with skin or if inhaled100% of notifiers
H301 Toxic 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
H331 Toxic if inhaled100% of notifiers

Aggregated from 2 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, P302+P352, P304+P340, P305+P351+P338, P316, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

60758-86-3

SMILES

CCOc1cc(C#N)ccc1OC

InChIKey

XTIINWPNAMHVDG-UHFFFAOYSA-N

InChI

InChI=1S/C10H11NO2/c1-3-13-10-6-8(7-11)4-5-9(10)12-2/h4-6H,3H2,1-2H3

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Names and synonyms

1 names

Benzonitrile, 3-ethoxy-4-methoxy-

Work with 3-Ethoxy-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

3,4-Dimethoxybenzonitrile2024-83-171 % similar Benzo-1,3-dioxole-5-carbonitrile4421-09-459 % similar 3-Methoxy-4-methylbenzonitrile3556-60-358 % similar 3-Chloro-4-methoxybenzonitrile102151-33-757 % similar 3-Bromo-4-methoxybenzonitrile117572-79-957 % similar 4-Fluoro-3-methoxybenzonitrile243128-37-257 % similar 3-Fluoro-4-methoxybenzonitrile331-62-457 % similar 4-Hydroxy-3-methoxybenzonitrile4421-08-357 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Acetoacetanilide102-01-2 (R)-4-Benzyl-2-oxazolidinone102029-44-7 (3R)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid103733-65-9 3,5-Dimethoxyphenylacetonitrile13388-75-5 1,3-Dihydro-4-(2-hydroxyethyl)-2H-indol-2-one139122-19-3 5,6-Dimethoxyindole14430-23-0 (4S,5R)-(-)-4-Methyl-5-phenyl-2-oxazolidinone16251-45-9 2,5-Dimethoxyphenylacetonitrile18086-24-3

Elsewhere

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