chempirical

Dimethyl chloromalonate

C5H7ClO4CAS 28868-76-0166.56 g/mol

Open in Covalent MOL file
OOClOO
Alkyl halideEster

Properties

Molecular formula
C5H7ClO4
Molar mass
166.56 g/mol
Exact mass
166.0033 Da
logP
-0.06Crippen estimate
Polar surface area
52.6 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
2

Identifiers

CAS number
28868-76-0
SMILES
COC(=O)C(Cl)C(=O)OC
InChIKey
LNBQBURECUEBKZ-UHFFFAOYSA-N
InChI
InChI=1S/C5H7ClO4/c1-9-4(7)3(6)5(8)10-2/h3H,1-2H3

Weigh it out

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

Names and synonyms

9 names
  • Propanedioic acid, 2-chloro-, 1,3-dimethyl ester
  • Malonic acid, chloro-, dimethyl ester
  • Propanedioic acid, chloro-, dimethyl ester
  • Dimethyl α-chloromalonate
  • Chloropropanedioic acid dimethyl ester
  • Dimethyl 2-chloromalonate
  • Dimethyl 2-chloropropanedioate
  • 1,3-Dimethyl 2-chloropropanedioate
  • 2-Chloro-malonic acid dimethyl ester

Work with Dimethyl chloromalonate

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

Methyl 2-chloroacetoacetate4755-81-171 % similar Methyl dichloroacetate116-54-164 % similar Methyl 2-chloropropionate17639-93-958 % similar (-)-Methyl 2-chloropropionate73246-45-458 % similar (+)-Methyl 2-chloropropionate77287-29-758 % similar Methyl isobutyrate547-63-752 % similar Dimethyl methylmalonate609-02-952 % similar Methyl 2,3-dichloropropanoate3674-09-752 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook