chempirical

1,3-Diethyl 2,2-dibromopropanedioate

C7H10Br2O4CAS 631-22-1317.96 g/mol

Open in Covalent MOL file
OOBrBrOO
Alkyl halideEster

Properties

Molecular formula
C7H10Br2O4
Molar mass
317.96 g/mol
Exact mass
315.8946 Da
Boiling point
152–155 °C (at 33 Torr)
logP
1.60Crippen estimate
Polar surface area
52.6 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
4

Identifiers

CAS number
631-22-1
SMILES
CCOC(=O)C(Br)(Br)C(=O)OCC
InChIKey
PFZYFZRUPFUEOB-UHFFFAOYSA-N
InChI
InChI=1S/C7H10Br2O4/c1-3-12-5(10)7(8,9)6(11)13-4-2/h3-4H2,1-2H3

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

Names and synonyms

9 names
  • Propanedioic acid, 2,2-dibromo-, 1,3-diethyl ester
  • Malonic acid, dibromo-, diethyl ester
  • Propanedioic acid, dibromo-, diethyl ester
  • Diethyl dibromomalonate
  • Ethyl dibromomalonate
  • Bis(ethoxycarbonyl)dibromomethane
  • NSC 6759
  • 2,2-Dibromomalonic acid diethyl ester
  • Diethyl 2,2-dibromopropanedioate

Work with 1,3-Diethyl 2,2-dibromopropanedioate

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

1,3-Diethyl 2-bromo-2-methylpropanedioate29263-94-363 % similar Ethyl 2-bromoisobutyrate600-00-063 % similar Ethyl bromodifluoroacetate667-27-661 % similar Ethyl 1-bromocyclobutanecarboxylate35120-18-459 % similar Diethyl 1,1-cyclopropanedicarboxylate1559-02-058 % similar Ethyl pivalate3938-95-258 % similar 1,4-Diethyl 2,2,3,3-tetrafluorobutanedioate377-71-956 % similar Ethyl trifluoroacetate383-63-156 % similar

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

Elsewhere

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