chempirical

Dimethyl2,2'-dibromoadipate

C8H12Br2O4CAS 868-72-4331.99 g/mol

Open in Covalent MOL file
OOOOBrBr
Alkyl halideEster

Properties

Molecular formula
C8H12Br2O4
Molar mass
331.99 g/mol
Exact mass
329.9102 Da
logP
1.64Crippen estimate
Polar surface area
52.6 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
5

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
868-72-4
SMILES
COC(=O)C(CCC(C(=O)OC)Br)Br
InChIKey
HVICCJCVLLCDFQ-UHFFFAOYSA-N
InChI
InChI=1S/C8H12Br2O4/c1-13-7(11)5(9)3-4-6(10)8(12)14-2/h5-6H,3-4H2,1-2H3

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Names and synonyms

1 names
  • Dimethyl 2,5-dibromoadipate

Work with Dimethyl2,2'-dibromoadipate

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 2,4-dibromobutyrate70288-65-277 % similar Methyl 2-bromohexanoate4554-19-271 % similar Methyl 2-bromohexanoate5445-19-271 % similar Methyl 2,3-dibromopropionate1729-67-569 % similar Methyl 2-bromobutanoate3196-15-469 % similar Methyl 2-bromobutanoate69043-96-569 % similar Methyl 2-bromotetradecanoate16631-25-767 % similar Methyl 2-bromooctanoate5445-22-767 % similar

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

Elsewhere

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