CAS 1280787-23-6

Methyl 3-[(4-methylphenyl)thio]-4-nitrobenzoate

Description:

Methyl 3-[(4-methylphenyl)thio]-4-nitrobenzoate is an organic compound characterized by its complex structure, which includes a methyl ester functional group, a nitro group, and a thioether linkage. This compound features a benzoate backbone, where the methyl group is attached to the ester oxygen, and a nitro group is positioned at the para position relative to the ester. The presence of the thioether, specifically a 4-methylphenyl group, contributes to its unique chemical properties, potentially influencing its reactivity and solubility. Methyl 3-[(4-methylphenyl)thio]-4-nitrobenzoate may exhibit moderate polarity due to the combination of polar nitro and ester groups, while the aromatic rings can provide stability and influence its interactions in various chemical environments. This compound may be of interest in synthetic organic chemistry and could have applications in pharmaceuticals or agrochemicals, although specific applications would depend on further research into its biological activity and reactivity. Safety data and handling precautions should be consulted due to the presence of the nitro group, which can be associated with explosive properties under certain conditions.

Formula: C₁₅H₁₃NO₄S

InChI: InChI=1S/C15H13NO4S/c1-10-3-6-12(7-4-10)21-14-9-11(15(17)20-2)5-8-13(14)16(18)19/h3-9H,1-2H3

InChI key: InChIKey=XCZJXKQJMHVPIP-UHFFFAOYSA-N

SMILES: S(C1=C(N(=O)=O)C=CC(C(OC)=O)=C1)C2=CC=C(C)C=C2

Synonyms:

• Benzoic acid, 3-[(4-methylphenyl)thio]-4-nitro-, methyl ester
• Methyl 3-[(4-methylphenyl)thio]-4-nitrobenzoate