4'-Nitrobenzo-18-crown 6-Ether

C₁₆H₂₃NO₈CAS 53408-96-1357.36 g/mol

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Properties

Molecular formula: C₁₆H₂₃NO₈
Molar mass: 357.36 g/mol
Exact mass: 357.1424 Da
logP: 1.43Crippen estimate
Polar surface area: 98.5 Å²
H-bond donors / acceptors: 0 / 8
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.7% of notifiers

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

53408-96-1

SMILES

C1COCCOCCOC2=C(C=CC(=C2)[N+](=O)[O-])OCCOCCO1

InChIKey

LQXOKBZWNFJJGI-UHFFFAOYSA-N

InChI

InChI=1S/C16H23NO8/c18-17(19)14-1-2-15-16(13-14)25-12-10-23-8-6-21-4-3-20-5-7-22-9-11-24-15/h1-2,13H,3-12H2

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Names and synonyms

1 names

4-Nitrobenzo-18-crown-6

Work with 4'-Nitrobenzo-18-crown 6-Ether

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

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Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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