chempirical

1,3-Diethyl 2-bromo-2-methylpropanedioate

C8H13BrO4CAS 29263-94-3253.09 g/mol

Open in Covalent MOL file
OOBrOO
Alkyl halideEster

Properties

Molecular formula
C8H13BrO4
Molar mass
253.09 g/mol
Exact mass
251.9997 Da
Density
1.35 g/mL (at 20 °C)
Boiling point
122 °C (at 13 Torr)
logP
1.27Crippen estimate
Polar surface area
52.6 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
4

Identifiers

CAS number
29263-94-3
SMILES
CCOC(=O)C(C)(Br)C(=O)OCC
InChIKey
CSLQAXTUGPUBCW-UHFFFAOYSA-N
InChI
InChI=1S/C8H13BrO4/c1-4-12-6(10)8(3,9)7(11)13-5-2/h4-5H2,1-3H3

Weigh it out

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

Names and synonyms

9 names
  • Propanedioic acid, 2-bromo-2-methyl-, 1,3-diethyl ester
  • Malonic acid, bromomethyl-, diethyl ester
  • Propanedioic acid, bromomethyl-, diethyl ester
  • Diethyl 2-bromo-2-methylmalonate
  • Diethyl bromomethylmalonate
  • Diethyl methylbromomalonate
  • Diethyl α-bromo-α-methylmalonate
  • NSC 10117
  • 2-Bromo-2-methylmalonic acid diethyl ester

Work with 1,3-Diethyl 2-bromo-2-methylpropanedioate

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-bromoisobutyrate600-00-064 % similar 1,3-Diethyl 2,2-dibromopropanedioate631-22-163 % similar Ethyl pivalate3938-95-259 % similar Ethyl bromodifluoroacetate667-27-657 % similar Ethyl 1-methylcyclopropanecarboxylate71441-76-455 % similar Ethyl 1-bromocyclobutanecarboxylate35120-18-455 % similar Diethyl 1,1-cyclopropanedicarboxylate1559-02-054 % similar 1,3-Diethyl 2-ethyl-2-methylpropanedioate2049-70-953 % similar

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

Elsewhere

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