chempirical

Diethyl fluoromalonate

C7H11FO4CAS 685-88-1178.16 g/mol

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Alkyl halideEster

Properties

Molecular formula
C7H11FO4
Molar mass
178.16 g/mol
Exact mass
178.0641 Da
Density
1.1475 g/mL (at 20 °C)
Boiling point
121–123 °C (at 30 Torr)
logP
0.45Crippen estimate
Polar surface area
52.6 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
4

Identifiers

CAS number
685-88-1
SMILES
CCOC(=O)C(F)C(=O)OCC
InChIKey
GOWQBFVDZPZZFA-UHFFFAOYSA-N
InChI
InChI=1S/C7H11FO4/c1-3-11-6(9)5(8)7(10)12-4-2/h5H,3-4H2,1-2H3

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Names and synonyms

10 names
  • Propanedioic acid, 2-fluoro-, 1,3-diethyl ester
  • Malonic acid, fluoro-, diethyl ester
  • Propanedioic acid, fluoro-, diethyl ester
  • Ethyl fluoromalonate
  • Diethyl 2-fluoromalonate
  • Fluoropropanedioic acid diethyl ester
  • NSC 521723
  • Fluoromalonic acid diethyl ester
  • 2-Fluoromalonic acid diethyl ester
  • 1,3-Diethyl 2-fluoropropanedioate

Work with Diethyl fluoromalonate

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-fluoro-3-oxobutanoate1522-41-474 % similar Ethyl difluoroacetate454-31-968 % similar Ethyl 2-fluoropropionate127306-59-663 % similar 1,1,1-Triethyl methanetricarboxylate6279-86-363 % similar Ethyl bromofluoroacetate401-55-861 % similar Ethyl cyclopropanecarboxylate4606-07-958 % similar Diethyl methylmalonate609-08-558 % similar Ethyl isobutyrate97-62-158 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook