1,3-Cyclohexanedione, 2-bromo-5,5-dimethyl-


Chemical Name: 1,3-Cyclohexanedione, 2-bromo-5,5-dimethyl-
CAS Number: 1195-91-1
Product Number: AG000IW9(AGN-PC-0JLA1I)
Synonyms:
MDL No:
Molecular Formula: C8H11BrO2
Molecular Weight: 219.0757

Identification/Properties


Computed Properties
Molecular Weight:
219.078g/mol
XLogP3:
1.7
Hydrogen Bond Donor Count:
0
Hydrogen Bond Acceptor Count:
2
Rotatable Bond Count:
0
Exact Mass:
217.994g/mol
Monoisotopic Mass:
217.994g/mol
Topological Polar Surface Area:
34.1A^2
Heavy Atom Count:
11
Formal Charge:
0
Complexity:
188
Isotope Atom Count:
0
Defined Atom Stereocenter Count:
0
Undefined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Covalently-Bonded Unit Count:
1
Compound Is Canonicalized:
Yes

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NMR Spectrum


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Chemical Structure



2-Bromo-5,5-dimethylcyclohexane-1,3-dione, commonly known as $name$, serves as a versatile reagent in chemical synthesis. This compound plays a crucial role as a key building block in the preparation of various organic molecules through different synthetic pathways. Due to its structural characteristics, $name$ can undergo different chemical reactions, such as nucleophilic substitution and addition reactions, enabling the modification of its structure to introduce various functional groups.In chemical synthesis, $name$ is frequently utilized for the preparation of complex organic frameworks, particularly in the pharmaceutical and agrochemical industries. Its unique chemical properties make it a valuable intermediate in the synthesis of biologically active compounds and advanced materials. Furthermore, the presence of the bromine atom in the molecule allows for further derivatization, making it a valuable tool for creating diverse chemical libraries for drug discovery and development purposes.Additionally, the cyclohexane-1,3-dione core in $name$ provides a rigid and defined structure that can serve as a scaffold for constructing molecular architectures with specific stereochemical arrangements. This feature makes $name$ an essential reagent in the design and synthesis of chiral molecules and pharmaceutical intermediates where stereochemistry is a critical factor.Overall, the application of 2-Bromo-5,5-dimethylcyclohexane-1,3-dione offers a wide range of possibilities in chemical synthesis, enabling chemists to access new compounds and explore innovative synthetic strategies for the development of novel materials and bioactive molecules.