3-Benzyloxyphenylacetonitrile

C₁₅H₁₃NOCAS 20967-96-8223.27 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₅H₁₃NO
Molar mass: 223.27 g/mol
Exact mass: 223.0997 Da
Boiling point: 162–166 °C (at 0.55 Torr)
logP: 3.33Crippen estimate
Polar surface area: 33.0 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 4

Hazards

Warning

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled14.3% of notifiers
H302 Harmful if swallowed85.7% of notifiers
H312 Harmful in contact with skin85.7% of notifiers
H315 Causes skin irritation28.6% of notifiers
H319 Causes serious eye irritation28.6% of notifiers
H332 Harmful if inhaled28.6% of notifiers
H335 May cause respiratory irritation14.3% of notifiers

Aggregated from 7 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

20967-96-8

SMILES

N#CCc1cccc(OCc2ccccc2)c1

InChIKey

CKZFVIPFANUBDW-UHFFFAOYSA-N

InChI

InChI=1S/C15H13NO/c16-10-9-13-7-4-8-15(11-13)17-12-14-5-2-1-3-6-14/h1-8,11H,9,12H2

Weigh it out

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

Names and synonyms

8 names

3-(Phenylmethoxy)benzeneacetonitrile
Benzeneacetonitrile, 3-(phenylmethoxy)-
Acetonitrile, [m-(benzyloxy)phenyl]-
[m-(Benzyloxy)phenyl]acetonitrile
[3-(Benzyloxy)phenyl]acetonitrile
3′-Benzyloxyphenylacetonitrile
2-[3-(Benzyloxy)phenyl]acetonitrile
2-(3-Phenylmethoxyphenyl)acetonitrile

Work with 3-Benzyloxyphenylacetonitrile

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-Phenoxyphenyl)acetonitrile51632-29-270 % similar 4-(Phenylmethoxy)benzeneacetonitrile838-96-070 % similar 1,3-Dibenzyloxybenzene3769-42-467 % similar (3-Methoxyphenyl)acetonitrile19924-43-763 % similar 3-(Phenylmethoxy)benzenemethanol1700-30-760 % similar 3-Benzyloxybenzyl bromide1700-31-860 % similar 1,3-Benzenediacetonitrile626-22-260 % similar 2-(3-(Trifluoromethoxy)phenyl)acetonitrile108307-56-858 % similar

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

Same formula

5-Benzyloxyindole1215-59-4 6-(Phenylmethoxy)-1H-indole15903-94-3 4-Benzyloxyindole20289-26-3 7-(Benzyloxy)-1H-indole20289-27-4 10-Methoxy-5H-dibenz[b,f]azepine4698-11-7 2-Acetylaminofluorene53-96-3 4′-Ethoxy[1,1′-biphenyl]-4-carbonitrile58743-78-5 9-Ethyl-3-carbazolecarboxaldehyde7570-45-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook