Benzo-12-crown-4

C₁₂H₁₆O₄CAS 14174-08-4224.26 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₂H₁₆O₄
Molar mass: 224.26 g/mol
Exact mass: 224.1049 Da
logP: 1.49Crippen estimate
Polar surface area: 36.9 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 0

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers

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

Precautionary statements

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364

Identifiers

CAS number

14174-08-4

SMILES

C1COCCOC2=CC=CC=C2OCCO1

InChIKey

OAJNZFCPJVBYHB-UHFFFAOYSA-N

InChI

InChI=1S/C12H16O4/c1-2-4-12-11(3-1)15-9-7-13-5-6-14-8-10-16-12/h1-4H,5-10H2

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Work with Benzo-12-crown-4

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

Benzo-18-crown-614098-24-9100 % similar Benzo-15-crown-514098-44-3100 % similar Dibenzo-24-crown-814174-09-5100 % similar Dibenzo-18-crown-614187-32-7100 % similar Dibenzo-30-crown-1017455-25-3100 % similar Benzodioxan493-09-482 % similar 1,3-Benzodioxole274-09-955 % similar 1,2-Diethoxybenzene2050-46-655 % similar

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

Same formula

2-Hydroxy-4′-(2-hydroxyethoxy)-2-methylpropiophenone106797-53-9 Ethyl 3,4-dimethoxybenzeneacetate18066-68-7 Pogostone23800-56-8 2-Phenyl-1,3-dioxane-5,5-dimethanol2425-41-4 3,4-Diethoxybenzeneacetic acid38464-04-9 1,3-Adamantanedicarboxylic acid39269-10-8 Olivetolic acid491-72-5 Ethyl 3-(4-hydroxy-3-methoxyphenyl)propionate61292-90-8

Elsewhere

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