3-(4-Bromophenyl)propionic acid ethyl ester

C₁₁H₁₃BrO₂CAS 40640-98-0257.13 g/mol

Open in Covalent MOL file

Aryl halide Ester

Properties

Molecular formula: C₁₁H₁₃BrO₂
Molar mass: 257.13 g/mol
Exact mass: 256.0099 Da
logP: 2.94Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 4

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

40640-98-0

SMILES

CCOC(=O)CCc1ccc(Br)cc1

InChIKey

STMHGPFYLQOGJD-UHFFFAOYSA-N

InChI

InChI=1S/C11H13BrO2/c1-2-14-11(13)8-5-9-3-6-10(12)7-4-9/h3-4,6-7H,2,5,8H2,1H3

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Names and synonyms

2 names

Benzenepropanoic acid, 4-bromo-, ethyl ester
Ethyl 3-(4-bromophenyl)propionate

Work with 3-(4-Bromophenyl)propionic acid ethyl ester

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 2-(4-bromophenyl)acetate14062-25-074 % similar Ethyl 4-hydroxyhydrocinnamate23795-02-071 % similar Ethyl 3-phenylpropanoate2021-28-568 % similar Methyl 3-(4-bromophenyl)propanoate75567-84-966 % similar Ethyl 3-(4-bromophenyl)-3-oxopropanoate26510-95-259 % similar Ethyl 4-bromobenzoate5798-75-454 % similar Ethyl 3-(4-hydroxy-3-methoxyphenyl)propionate61292-90-853 % similar Ethyl 4-(4-cyanophenyl)butanoate131379-33-452 % similar

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

Same formula

3-(2-Bromo-phenyl)-propionic acid ethyl ester135613-33-1 Methyl 2-(4-bromophenyl)-2-methylpropanoate154825-97-5 2-(4-Bromophenoxy)tetrahydro-2H-pyran36603-49-3

Elsewhere

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