4-Methoxyphenoxyacetonitrile

C₉H₉NO₂CAS 22446-12-4163.18 g/mol

Open in Covalent MOL file

Ether Nitrile

Properties

Molecular formula: C₉H₉NO₂
Molar mass: 163.18 g/mol
Exact mass: 163.0633 Da
logP: 1.60Crippen estimate
Polar surface area: 42.3 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful 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
H335 May cause respiratory irritation100% of notifiers

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

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

22446-12-4

SMILES

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

InChIKey

SNADCCRKYFVIEJ-UHFFFAOYSA-N

InChI

InChI=1S/C9H9NO2/c1-11-8-2-4-9(5-3-8)12-7-6-10/h2-5H,7H2,1H3

Weigh it out

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

Work with 4-Methoxyphenoxyacetonitrile

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-Methylphenoxy)acetonitrile33901-44-966 % similar Phenoxyacetonitrile3598-14-963 % similar (4-Methoxyphenyl)acetonitrile104-47-260 % similar 2-(4-Chlorophenoxy)acetonitrile3598-13-860 % similar 4-Methoxybenzenepropanenitrile22442-48-458 % similar 2-(4-Formylphenoxy)acetonitrile385383-45-955 % similar 1,4-Dimethoxybenzene150-78-750 % similar 4-Nitrophenoxyacetonitrile33901-46-150 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2,6-Diacetylpyridine1129-30-2 1-Phenyl-1,2-propanedione 2-oxime119-51-7 4-Acetamidobenzaldehyde122-85-0 (3R,4S)-3-Hydroxy-4-phenyl-2-azetidinone132127-34-5 2-Hydroxy-7,8-dihydro-5(6H)-quinolinone15450-69-8 (±)-Indoline-2-carboxylic acid16851-56-2 2,6-Dimethoxybenzonitrile16932-49-3 2,5-Dimethyl-β-oxo-3-furanpropanenitrile175276-62-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook