4-Benzyloxybenzonitrile

C₁₄H₁₁NOCAS 52805-36-4209.25 g/mol

Open in Covalent MOL file

Ether Nitrile

Properties

Molecular formula: C₁₄H₁₁NO
Molar mass: 209.25 g/mol
Exact mass: 209.0841 Da
logP: 3.14Crippen estimate
Polar surface area: 33.0 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 3

Hazards

Danger

H301 Toxic if swallowed16.7% of notifiers
H302 Harmful if swallowed83.3% of notifiers
H311 Toxic in contact with skin16.7% of notifiers
H312 Harmful in contact with skin16.7% of notifiers
H315 Causes skin irritation16.7% of notifiers
H319 Causes serious eye irritation16.7% of notifiers
H331 Toxic if inhaled16.7% of notifiers
H332 Harmful if inhaled16.7% 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, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

52805-36-4

SMILES

C1=CC=C(C=C1)COC2=CC=C(C=C2)C#N

InChIKey

UDAOJHAASAWVIQ-UHFFFAOYSA-N

InChI

InChI=1S/C14H11NO/c15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13/h1-9H,11H2

Weigh it out

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

Work with 4-Benzyloxybenzonitrile

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

Hydroquinone dibenzyl ether621-91-069 % similar Benzyl phenyl ether946-80-563 % similar 4-Benzyloxyphenylacetonitrile838-96-061 % similar (4-(Benzyloxy)phenyl)methanol836-43-159 % similar 4-Benzyloxyaniline6373-46-258 % similar 4-(Phenylmethoxy)benzeneethanol61439-59-658 % similar 4-Phenoxybenzonitrile3096-81-957 % similar Monobenzone103-16-256 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

DE(5-carboxamide)oxcarbazepine21737-58-6 2-Phenoxyphenylacetonitrile25562-98-5 1,3-Dihydro-1-phenyl-2H-indol-2-one3335-98-6 (3-Phenoxyphenyl)acetonitrile51632-29-2 2-Methyl-5-phenylbenzoxazole61931-68-8 N-Methylacridone719-54-0 4-Phenoxyphenylacetonitrile92163-15-0

Elsewhere

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