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CAS 1218789-89-9

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1,1-Dimethylethyl 2-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

Description:
1,1-Dimethylethyl 2-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate, with CAS number 1218789-89-9, is a chemical compound characterized by its complex structure, which includes a benzoate moiety substituted with a chloro and a fluoro group, as well as a boron-containing dioxaborolane. This compound is likely to exhibit properties typical of organoboron compounds, such as reactivity in cross-coupling reactions, making it valuable in synthetic organic chemistry. The presence of the dimethylethyl group may contribute to its steric hindrance, influencing its reactivity and solubility. Additionally, the chloro and fluoro substituents can affect the electronic properties of the molecule, potentially enhancing its reactivity towards nucleophiles. The dioxaborolane unit is known for its stability and ability to participate in various chemical transformations, including Suzuki coupling reactions. Overall, this compound's unique combination of functional groups suggests potential applications in pharmaceuticals, agrochemicals, and materials science.
Formula:C17H23BClFO4
InChI:InChI=1S/C17H23BClFO4/c1-15(2,3)22-14(21)10-8-11(13(20)9-12(10)19)18-23-16(4,5)17(6,7)24-18/h8-9H,1-7H3
InChI key:InChIKey=KKEQMRLGGIYNDL-UHFFFAOYSA-N
SMILES:FC=1C(B2OC(C)(C)C(C)(C)O2)=CC(C(OC(C)(C)C)=O)=C(Cl)C1
Synonyms:
  • 1,1-Dimethylethyl 2-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
  • Benzoic acid, 2-chloro-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, 1,1-dimethylethyl ester
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