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CAS 17126-65-7

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Butanoic acid, 4-isothiocyanato-, ethyl ester

Description:
Butanoic acid, 4-isothiocyanato-, ethyl ester, also known by its CAS number 17126-65-7, is an organic compound characterized by the presence of both an isothiocyanate functional group and an ester group. This compound typically appears as a colorless to pale yellow liquid with a distinctive odor. It is soluble in organic solvents and exhibits moderate polarity due to the presence of the ester and isothiocyanate functionalities. The isothiocyanate group is known for its reactivity, particularly in nucleophilic substitution reactions, making this compound potentially useful in synthetic organic chemistry. Additionally, butanoic acid derivatives are often studied for their biological activity, including potential applications in pharmaceuticals and agrochemicals. The compound's structure suggests it may participate in various chemical reactions, including hydrolysis and reactions with nucleophiles, which can lead to the formation of diverse products. Safety data indicates that, like many isothiocyanates, it may be irritating to the skin and eyes, necessitating appropriate handling precautions.
Formula:C7H11NO2S
InChI:InChI=1S/C7H11NO2S/c1-2-10-7(9)4-3-5-8-6-11/h2-5H2,1H3
InChI key:InChIKey=FAGABVVHWPYGBK-UHFFFAOYSA-N
SMILES:C(CCCN=C=S)(OCC)=O
Synonyms:
  • 4-Isothiocyanatobutanoic acid ethyl ester
  • Butanoic acid, 4-isothiocyanato-, ethyl ester
  • Butyric acid, 4-isothiocyanato-, ethyl ester
  • E-4Ib
  • Ethyl 4-isothiocyanatobutanoate
  • Ethyl 4-isothiocyanatobutyrate
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