CAS 54506-81-9

2-[(4-Chlorophenyl)thio]-5-methylbenzoic acid

Description:

2-[(4-Chlorophenyl)thio]-5-methylbenzoic acid, with the CAS number 54506-81-9, is an organic compound characterized by its aromatic structure, which includes a benzoic acid moiety substituted with a thioether group and a chlorophenyl group. This compound typically exhibits a white to off-white crystalline appearance and is soluble in organic solvents, while its solubility in water is limited due to its hydrophobic characteristics. The presence of the chlorophenyl group contributes to its potential biological activity, making it of interest in pharmaceutical research. The thioether linkage can influence the compound's reactivity and stability, as well as its interactions with biological targets. Additionally, the methyl group at the 5-position of the benzoic acid ring can affect the compound's steric and electronic properties. Overall, this compound may be studied for its potential applications in medicinal chemistry, particularly in the development of new therapeutic agents. Safety and handling precautions should be observed, as with many organic compounds, due to potential toxicity and environmental impact.

Formula: C₁₄H₁₁ClO₂S

InChI: InChI=1S/C14H11ClO2S/c1-9-2-7-13(12(8-9)14(16)17)18-11-5-3-10(15)4-6-11/h2-8H,1H3,(H,16,17)

InChI key: InChIKey=MNGKICVBHMOPTN-UHFFFAOYSA-N

SMILES: S(C1=C(C(O)=O)C=C(C)C=C1)C2=CC=C(Cl)C=C2

Synonyms:

• 2-[(4-Chlorophenyl)thio]-5-methylbenzoic acid
• 6-[(4-Chlorophenyl)thio]-3-methylbenzoic acid
• 2-(4-Chloro-phenylsulfanyl)-5-methyl-benzoic acid
• 2-[(4-Chlorophenyl)sulfanyl]-5-methylbenzoic acid
• Benzoic acid, 2-[(4-chlorophenyl)thio]-5-methyl-

2-[(4-Chlorophenyl)sulfanyl]-5-methylbenzoic acid

CAS: 54506-81-9

Versatile small molecule scaffold

Formula: C₁₄H₁₁ClO₂S

Purity: Min. 95%

Molecular weight: 278.8 g/mol

Ref: 3D-ECA50681