chempirical

2,4,4,6-Tetrabromo-2,5-cyclohexadien-1-one

C6H2Br4OCAS 20244-61-5409.70 g/mol

Open in Covalent MOL file
OBrBrBrBr
AlkeneAlkyl halideKetoneVinyl halide

Properties

Molecular formula
C6H2Br4O
Molar mass
409.70 g/mol
Exact mass
405.6839 Da
Melting point
123–125 °C
logP
3.61Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
0

Identifiers

CAS number
20244-61-5
SMILES
O=C1C(Br)=CC(Br)(Br)C=C1Br
InChIKey
NJQJGRGGIUNVAB-UHFFFAOYSA-N
InChI
InChI=1S/C6H2Br4O/c7-3-1-6(9,10)2-4(8)5(3)11/h1-2H

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Names and synonyms

7 names
  • 2,5-Cyclohexadien-1-one, 2,4,4,6-tetrabromo-
  • 2,4,4,6-Tetrabromo-2,5-cyclohexadienone
  • TBCD
  • NSC 176338
  • TABCO
  • TBHCD
  • TBCO

Work with 2,4,4,6-Tetrabromo-2,5-cyclohexadien-1-one

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

Bromanil488-48-230 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook