Ethyl (4-nitrobenzoyl)acetate

C₁₁H₁₁NO₅CAS 838-57-3237.21 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: 168 °C
logP: 1.73Crippen estimate
Polar surface area: 86.5 Å²
H-bond donors / acceptors: 0 / 5
Rotatable bonds: 5

Hazards

Warning

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

Aggregated from the 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

838-57-3

SMILES

CCOC(=O)CC(=O)c1ccc([N+](=O)[O-])cc1

InChIKey

NGRXSVFCLHVGKU-UHFFFAOYSA-N

InChI

InChI=1S/C11H11NO5/c1-2-17-11(14)7-10(13)8-3-5-9(6-4-8)12(15)16/h3-6H,2,7H2,1H3

Weigh it out

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

Names and synonyms

14 names · show all

Benzenepropanoic acid, 4-nitro-beta-oxo-, ethyl ester
Benzenepropanoic acid, 4-nitro-β-oxo-, ethyl ester
Acetic acid, (p-nitrobenzoyl)-, ethyl ester
Ethyl (p-nitrobenzoyl)acetate
(p-Nitrobenzoyl)acetic acid ethyl ester
(4-Nitrobenzoyl)acetic acid ethyl ester
Ethyl 3-(4-nitrophenyl)-3-oxopropanoate
4-Nitro-β-oxobenzenepropanoic acid ethyl ester
NSC 62134
Ethyl 2-(4-nitrobenzoyl)acetate
Ethyl 3-(4-nitrophenyl)-3-oxopropionate
Ethyl 3-oxo-3-(4-nitrophenyl)propanoate
3-Oxo-3-(4-nitrophenyl)propionic acid ethyl ester
3-(4-Nitrophenyl)-3-oxopropionic acid ethyl ester

Work with Ethyl (4-nitrobenzoyl)acetate

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

Ethyl p-nitrophenylacetate5445-26-165 % similar Ethyl 4-nitrobenzoate99-77-464 % similar 3-Oxo-3-P-tolyl-propionic acid ethyl ester27835-00-362 % similar Ethyl benzoylacetate94-02-061 % similar Ethyl 4-fluoro-β-oxobenzenepropanoate1999-00-460 % similar Ethyl 3-(4-bromophenyl)-3-oxopropanoate26510-95-260 % similar 3-(4-Chloro-phenyl)-3-oxo-propionic acid ethyl ester2881-63-260 % similar Ethyl 3-(4-methoxyphenyl)-3-oxopropanoate2881-83-659 % similar

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

Same formula

Ethyl 3-nitro-β-oxobenzenepropanoate52119-38-7 (4-Nitrophenyl)methyl 3-oxobutanoate61312-84-3

Elsewhere

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