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Dibromobenzene isomers Common name and systematic name 1,2-Dibromobenzene: 1,3-Dibromobenzene [1] 1,4-Dibromobenzene [2] [3] [4] Structure Molecular formula: C 6 H 4 Br 2: Molar mass: 235.906 g/mol Appearance colorless liquid colorless liquid white solid CAS number [583-53-9] [108-36-1] [106-37-6] Properties Density and phase: 1.9940 g/ml ...
1,2-Dibromobenzene (o-dibromobenzene) is an aryl bromide and isomer of dibromobenzene. It is one of three isomers, the others being 1,3- and 1,4-dibromobenzene. It is a colorless liquid, although impure samples appear yellowish. The compound is a precursor to many 1,2-disubstituted derivatives of benzene.
1,4-Dibromobenzene (p-dibromobenzene) is an aryl bromide and isomer of dibromobenzene that is solid at room temperature. It has a strong smell similar to that of the lighter chlorine analogue. It can be used as a precursor to the dye 6,6-dibromoindigo. [4]
1,3-Dibromobenzene has been used as a starting material in the synthesis of antiviral Lufotrelvir, in human clinical trials for the treatment of COVID-19. [3] The first step is formylation of 1,3-dibromobenzene to 2,6-dibromobenzaldehyde, by lithiation with lithium diisopropylamide in THF , followed by quenching with dimethylformamide .
The synthesis can also be carried out in solution in chloroform or tetrachloromethane and yields 1,2,4,5-tetrabromobenzene in 89% yield. [4] This reaction can also be carried out in a laboratory experiment with excess bromine and iron nails (as starting material for iron (III) bromide FeBr 3 ). [ 5 ]
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The invariance properties of molecular descriptors can be defined as the ability of the algorithm for their calculation to give a descriptor value that is independent of the particular characteristics of the molecular representation, such as atom numbering or labeling, spatial reference frame, molecular conformations, etc. Invariance to molecular numbering or labeling is assumed as a minimal ...
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