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CAS 1229442-87-8

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Ethyl 3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

Description:
Ethyl 3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is a chemical compound characterized by its complex structure, which includes a cyano group and a boron-containing moiety. The presence of the ethyl ester functional group suggests it is likely to be a liquid at room temperature, exhibiting moderate volatility. The compound features a benzoate backbone, which contributes to its aromatic properties, potentially influencing its reactivity and solubility in organic solvents. The tetramethyl-1,3,2-dioxaborolane unit introduces boron, which can enhance the compound's utility in various chemical reactions, particularly in organoboron chemistry. This compound may be of interest in synthetic organic chemistry, especially in the development of pharmaceuticals or agrochemicals, due to its potential as a building block in the synthesis of more complex molecules. Additionally, the cyano group can serve as a versatile functional handle for further chemical modifications. Safety and handling precautions should be observed, as with all chemical substances, due to potential toxicity and reactivity.
Formula:C16H20BNO4
InChI:InChI=1S/C16H20BNO4/c1-6-20-14(19)12-7-11(10-18)8-13(9-12)17-21-15(2,3)16(4,5)22-17/h7-9H,6H2,1-5H3
InChI key:InChIKey=RUPJRCGJZZCOHJ-UHFFFAOYSA-N
SMILES:CC1(C)OB(OC1(C)C)C2=CC(C(OCC)=O)=CC(C#N)=C2
Synonyms:
  • Benzoic acid, 3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, ethyl ester
  • Ethyl 3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
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