(4-Nitrophenyl)methyl 3-oxobutanoate

C₁₁H₁₁NO₅CAS 61312-84-3237.21 g/mol

Open in Covalent MOL file

Ester Ketone Nitro

Properties

Molecular formula: C₁₁H₁₁NO₅
Molar mass: 237.21 g/mol
Exact mass: 237.0637 Da
Melting point: 47–49 °C
logP: 1.62Crippen estimate
Polar surface area: 86.5 Å²
H-bond donors / acceptors: 0 / 5
Rotatable bonds: 5

Hazards

Warning

H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H335 May cause respiratory irritation50% of notifiers
H341 Suspected of causing genetic defects50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

61312-84-3

SMILES

CC(=O)CC(=O)OCc1ccc([N+](=O)[O-])cc1

InChIKey

KQPGVCMZXFBYMM-UHFFFAOYSA-N

InChI

InChI=1S/C11H11NO5/c1-8(13)6-11(14)17-7-9-2-4-10(5-3-9)12(15)16/h2-5H,6-7H2,1H3

Weigh it out

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Names and synonyms

6 names

Butanoic acid, 3-oxo-, (4-nitrophenyl)methyl ester
Acetoacetic acid, p-nitrobenzyl ester
p-Nitrobenzyl 3-oxobutanoate
4-Nitrobenzyl acetoacetate
p-Nitrobenzyl acetoacetate
4-Nitrobenzyl acetylacetate

Work with (4-Nitrophenyl)methyl 3-oxobutanoate

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

Mono-4-nitrobenzyl Malonate77359-11-668 % similar (T-4)-Bis(mono((4-nitrophenyl)methyl) propanedioato-kappaO3,kappaO'1)magnesium83972-01-465 % similar p-Nitrobenzylacetate619-90-964 % similar 1-(4-Nitrophenyl)propan-2-one5332-96-761 % similar Benzyl acetoacetate5396-89-461 % similar 4-Nitrobenzyl chloroformate4457-32-357 % similar Ethyl p-nitrophenylacetate5445-26-154 % similar 4-Nitrobenzyl 2-diazoacetoacetate82551-63-151 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Ethyl 3-nitro-β-oxobenzenepropanoate52119-38-7 Ethyl (4-nitrobenzoyl)acetate838-57-3

Elsewhere

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