Ethyl 3-(4-bromophenyl)-3-oxopropanoate

C₁₁H₁₁BrO₃CAS 26510-95-2271.11 g/mol

Open in Covalent MOL file

Aryl halide Ester Ketone

Properties

Molecular formula: C₁₁H₁₁BrO₃
Molar mass: 271.11 g/mol
Exact mass: 269.9892 Da
Boiling point: 129–131 °C (at 0.6 Torr)
logP: 2.58Crippen estimate
Polar surface area: 43.4 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 4

Hazards

Danger

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers
H370 Causes damage to organs20% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P271, P280, P302+P352, P304+P340, P305+P351+P338, P308+P316, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

26510-95-2

SMILES

CCOC(=O)CC(=O)c1ccc(Br)cc1

InChIKey

PBDYXCKRDRCJDC-UHFFFAOYSA-N

InChI

InChI=1S/C11H11BrO3/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3

Weigh it out

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

Names and synonyms

10 names

Ethyl 4-bromo-β-oxobenzenepropanoate
Benzenepropanoic acid, 4-bromo-β-oxo-, ethyl ester
Acetic acid, (p-bromobenzoyl)-, ethyl ester
Ethyl (4-bromobenzoyl)acetate
Ethyl (p-bromobenzoyl)acetate
Ethyl 3-(4-bromophenyl)-3-oxo-propanoate
Ethyl 2-(4-bromobenzoyl)acetate
3-(4-Bromophenyl)-3-oxopropanoic acid ethyl ester
(4-Bromobenzoyl)acetic acid ethyl ester
Ethyl 3-oxo-3-(4-bromophenyl)propanoate

Work with Ethyl 3-(4-bromophenyl)-3-oxopropanoate

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-Oxo-3-P-tolyl-propionic acid ethyl ester27835-00-370 % similar Ethyl benzoylacetate94-02-069 % similar Ethyl 4-fluoro-β-oxobenzenepropanoate1999-00-468 % similar 3-(4-Chloro-phenyl)-3-oxo-propionic acid ethyl ester2881-63-268 % similar Ethyl 3-(4-methoxyphenyl)-3-oxopropanoate2881-83-667 % similar Ethyl 3-(4-pyridyl)-3-oxopropionate26377-17-366 % similar Ethyl 3-(4-tert-butylphenyl)-3-oxopropanoate101498-88-865 % similar Ethyl 3-oxo-3-(4-(trifluoromethyl)phenyl)propanoate106263-53-063 % similar

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

Same formula

3-(3-Bromo-phenyl)-3-oxo-propionic acid ethyl ester21575-91-7 2-Bromo-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethan-1-one35970-34-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook