Diethyl bromomalonate

C₇H₁₁BrO₄CAS 685-87-0239.06 g/mol

Open in Covalent MOL file

Alkyl halide Ester

Properties

Molecular formula: C₇H₁₁BrO₄
Molar mass: 239.06 g/mol
Exact mass: 237.9841 Da
Density: 1.4138 g/mL (at 20 °C)
Melting point: −54 °C
Boiling point: 125–132 °C (at 25 Torr)
logP: 0.88Crippen estimate
Polar surface area: 52.6 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 4

Hazards

Danger

H314 Causes severe skin burns and eye damage100% of notifiers

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, P501

Identifiers

CAS number

685-87-0

SMILES

CCOC(=O)C(Br)C(=O)OCC

InChIKey

FNJVDWXUKLTFFL-UHFFFAOYSA-N

InChI

InChI=1S/C7H11BrO4/c1-3-11-6(9)5(8)7(10)12-4-2/h5H,3-4H2,1-2H3

Weigh it out

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

Names and synonyms

14 names · show all

Propanedioic acid, 2-bromo-, 1,3-diethyl ester
Malonic acid, bromo-, diethyl ester
Propanedioic acid, bromo-, diethyl ester
Diethyl α-bromomalonate
Bromomalonic acid diethyl ester
Ethyl bromomalonate
α-Bromomalonic ester
Diethyl 2-bromomalonate
Diethyl 2-bromopropanedioate
NSC 1985
2-Bromomalonic acid diethyl ester
Diethyl 2-bromo-1,3-propanedioate
Diethyl bromopropanedioate
1,3-Diethyl 2-bromopropanedioate

Reactions

ETHYL BROMOMALONATE (Malonic acid, bromo-, ethyl ester)product

Work with Diethyl bromomalonate

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-bromopropionate535-11-563 % similar 1,6-Diethyl 2,5-dibromohexanedioate869-10-363 % similar Ethyl bromofluoroacetate401-55-861 % similar Ethyl α-bromobutyrate533-68-661 % similar Ethyl 2-bromo-2-cyclopropylacetate1200828-74-559 % similar Ethyl 2,3-dibromopropanoate3674-13-359 % similar Ethyl 2-bromo-3-methylbutanoate609-12-159 % similar Ethyl cyclopropanecarboxylate4606-07-958 % similar

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

Elsewhere

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