4-Benzyloxy-3-methoxyphenylacetonitrile

C₁₆H₁₅NO₂CAS 1700-29-4253.30 g/mol

Open in Covalent MOL file

Ether Nitrile

Properties

Molecular formula: C₁₆H₁₅NO₂
Molar mass: 253.30 g/mol
Exact mass: 253.1103 Da
logP: 3.34Crippen estimate
Polar surface area: 42.3 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 5

Hazards

Danger

H301 Toxic if swallowed66.7% of notifiers
H302 Harmful if swallowed16.7% of notifiers
H315 Causes skin irritation16.7% of notifiers
H319 Causes serious eye irritation16.7% of notifiers
H335 May cause respiratory irritation16.7% of notifiers

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

1700-29-4

SMILES

COC1=C(C=CC(=C1)CC#N)OCC2=CC=CC=C2

InChIKey

KSOYPRFHKIOHMY-UHFFFAOYSA-N

InChI

InChI=1S/C16H15NO2/c1-18-16-11-13(9-10-17)7-8-15(16)19-12-14-5-3-2-4-6-14/h2-8,11H,9,12H2,1H3

Weigh it out

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

Work with 4-Benzyloxy-3-methoxyphenylacetonitrile

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-Dimethoxybenzeneacetonitrile93-17-472 % similar 2-Benzyloxyphenylacetonitrile92552-22-257 % similar 3-Fluoro-4-methoxyphenylacetonitrile404-90-057 % similar (4-Hydroxy-3-methoxyphenyl)acetonitrile4468-59-157 % similar 3-Bromo-4-methoxyphenylacetonitrile772-59-857 % similar 3,4-(Methylenedioxy)phenylacetonitrile4439-02-556 % similar 3-Benzyloxyphenylacetonitrile20967-96-856 % similar 3,4-Diethoxybenzeneacetonitrile27472-21-556 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

N-(Cinnamoyl)-3-methoxyaniline127033-74-3 (5S,6R)-5,6-Diphenyl-2-morpholinone144538-22-7 (5R,6S)-5,6-Diphenyl-2-morpholinone282735-66-4 5,6-Dimethoxy-2-phenylindole62663-26-7 Methyl N-(diphenylmethylidene)glycinate81167-39-7

Elsewhere

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