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CAS 878741-84-5

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Benzoic acid, 3-bromo-5-(cyanomethyl)-, methyl ester

Description:
Benzoic acid, 3-bromo-5-(cyanomethyl)-, methyl ester, identified by the CAS number 878741-84-5, is an organic compound characterized by its aromatic structure and functional groups. It features a benzoic acid backbone with a bromine atom and a cyanomethyl group at specific positions on the aromatic ring, along with a methyl ester functional group. This compound is typically a white to off-white solid and is soluble in organic solvents, reflecting its hydrophobic nature due to the aromatic system. The presence of the bromine atom introduces a halogen, which can influence the compound's reactivity and potential applications in synthesis. The cyanomethyl group contributes to its potential as a building block in organic synthesis, particularly in the formation of various derivatives. Additionally, the methyl ester group can undergo hydrolysis to yield benzoic acid, making it versatile in chemical reactions. Overall, this compound is of interest in medicinal chemistry and materials science due to its unique structural features and potential reactivity.
Formula:C10H8BrNO2
InChI:InChI=1S/C10H8BrNO2/c1-14-10(13)8-4-7(2-3-12)5-9(11)6-8/h4-6H,2H2,1H3
InChI key:InChIKey=HHMMDHGCCRYVID-UHFFFAOYSA-N
SMILES:C(OC)(=O)C1=CC(CC#N)=CC(Br)=C1
Synonyms:
  • Benzoic acid, 3-bromo-5-(cyanomethyl)-, methyl ester
  • Methyl 3-bromo-5-(cyanomethyl)benzoate
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