Description

4-(Methylthio)phenylboronic acid (CAS No. 98546-51-1) is a high-purity boronic acid derivative with the molecular formula C₇H₉BO₂S. This compound is characterized by its phenyl ring substituted with a methylthio group (–SCH₃) at the para position and a boronic acid (–B(OH)₂) functional group, making it a versatile building block in organic synthesis and pharmaceutical research. It is widely used in Suzuki-Miyaura cross-coupling reactions due to its stability and reactivity with various aryl halides. The product is supplied as a white to off-white crystalline powder with ≥95% purity (HPLC), ensuring optimal performance in sensitive applications. Store in a cool, dry place under inert conditions to maintain stability.

Properties

• CAS Number: 98546-51-1
• Complexity: 113
• IUPAC Name: (4-methylsulfanylphenyl)boronic acid
• InChI: InChI=1S/C7H9BO2S/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5,9-10H,1H3
• InChI Key: IVUHTLFKBDDICS-UHFFFAOYSA-N
• Exact Mass: 168.0416309
• Molecular Formula: C7H9BO2S
• Molecular Weight: 168.03
• SMILES: B(C1=CC=C(C=C1)SC)(O)O
• Topological: 65.8
• Monoisotopic Mass: 168.0416309
• Synonyms: 4-(Methylthio)phenylboronic acid, 98546-51-1, [4-(methylsulfanyl)phenyl]boronic acid, DTXSID00370058, (4-(Methylsulfanyl)phenyl)boronic acid, DTXCID90321094, 619-361-6, 4-Thioanisoleboronic acid, 4-methylthiophenylboronic acid, 4-(methylsulfanyl)phenylboronic acid, (4-methylsulfanylphenyl)boronic Acid, 4-(Methylthio)benzeneboronic acid, MFCD00093410, (4-(methylthio)phenyl)boronic acid, 4-(methylthio)benzene boronic acid, [4-(methylthio)phenyl]boronic acid, 4-(Methylthio)phenylboronicacid, (4-(methylthio)phenyl]boronic acid, Boronic acid, [4-(methylthio)phenyl]-, SCHEMBL184212, 4-methylthiophenyl boronic acid, 4-methylthiophenyl-boronic acid, CHEMBL162340, 4- methylthiophenyl boronic acid, 4-methylthio phenyl boronic acid, 4-(methyl-thio)phenylboronic acid, 4-(methylthio)phenyl boronic acid, 4-(methylthio) benzeneboronic acid, 4-methylsulfanyl-phenylboronic acid, 4-methylsulfanylphenyl boronic acid, 4-methylsulphanyl-phenylboronic acid, CS-D1041, 4-methylsulfanyl phenyl boronic acid, 4-methylsulfanyl-phenyl boronic acid, SBB052536, 4-(methylsulfanyl)phenyl-boronic acid, AKOS000279153, AB03347, AC-5369, AS-2624, [4-(methylsulphanyl)phenyl]boronic acid, NCGC00249472-01, BP-12658, SY026617, DB-023165, DB-332433, 4-(METHYLSULFANYL)BENZENEBORONIC ACID, M1458, EN300-140385, Z381540922, 4-(Methylthio)phenylboronic acid(contains varying amounts of Anhydride)

Application

4-(Methylthio)phenylboronic acid is a key intermediate in the synthesis of pharmaceuticals, agrochemicals, and advanced materials. It is particularly valuable in Suzuki-Miyaura coupling reactions for constructing biaryl scaffolds in drug discovery. The methylthio group enhances electron density, improving reactivity in palladium-catalyzed transformations. Researchers also utilize it to develop sensors and ligands for asymmetric catalysis.

Safety and Hazards

GHS Hazard Statements

• H315 (97.4%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (97.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (94.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Skin Irrit. 2 (97.4%)
• Eye Irrit. 2 (97.4%)
• STOT SE 3 (94.7%)

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