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CAS 3694-57-3

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4-Methoxybenzyl isothiocyanate

Description:
4-Methoxybenzyl isothiocyanate is an organic compound characterized by the presence of an isothiocyanate functional group attached to a 4-methoxybenzyl moiety. It typically appears as a colorless to pale yellow liquid with a pungent odor, which is common among isothiocyanates. This compound is known for its potential biological activities, including antimicrobial and anticancer properties, making it of interest in pharmaceutical and agricultural research. Its molecular structure includes a methoxy group (-OCH3) that enhances its lipophilicity, potentially influencing its bioavailability and reactivity. 4-Methoxybenzyl isothiocyanate is soluble in organic solvents but has limited solubility in water. As with many isothiocyanates, it can undergo hydrolysis to form corresponding thioureas and other derivatives, depending on the environmental conditions. Safety precautions should be taken when handling this compound, as isothiocyanates can be irritants and may pose health risks upon exposure. Overall, 4-Methoxybenzyl isothiocyanate is a compound of significant interest in various fields, including medicinal chemistry and agrochemicals.
Formula:C9H9NOS
InChI:InChI=1S/C9H9NOS/c1-11-9-4-2-8(3-5-9)6-10-7-12/h2-5H,6H2,1H3
InChI key:InChIKey=IMFQYAJJXFXVMM-UHFFFAOYSA-N
SMILES:C(N=C=S)C1=CC=C(OC)C=C1
Synonyms:
  • 1-(Isothiocyanatomethyl)-4-methoxybenzene
  • Benzene, 1-(isothiocyanatomethyl)-4-methoxy-
  • Isothiocyanic acid, p-methoxybenzyl ester
  • p-Methoxybenzyl isothiocyanate
  • α-Isothiocyanato-p-methoxytoluene
  • 4-Methoxybenzyl isothiocyanate
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