Description

1-Methyl-4-(phenylthio)benzene (CAS No. 3699-01-2), also known as Phenyl p-Tolyl Sulfide, is a high-purity organic sulfur compound with the molecular formula C₁₃H₁₂S. This aromatic sulfide is characterized by its clear to pale-yellow appearance and is widely utilized in advanced organic synthesis, pharmaceutical intermediates, and materials science research. With a molecular weight of 200.30 g/mol, it exhibits excellent stability under standard conditions, making it ideal for controlled reactions. Available in >98% purity (GC), this compound is rigorously tested for consistency and quality, ensuring reliable performance in sensitive applications. Suitable for use as a building block in ligand design, polymerization catalysts, and functionalized material development.

Properties

• CAS Number: 3699-01-2
• Complexity: 153
• IUPAC Name: 1-methyl-4-phenylsulfanyl-benzene
• InChI: InChI=1S/C13H12S/c1-11-7-9-13(10-8-11)14-12-5-3-2-4-6-12/h2-10H,1H3
• InChI Key: CPZFPNKPHBCUOB-UHFFFAOYSA-N
• Exact Mass: 200.06597156
• Molecular Formula: C13H12S
• Molecular Weight: 200.30
• SMILES: CC1=CC=C(C=C1)SC2=CC=CC=C2
• Topological: 25.3
• Monoisotopic Mass: 200.06597156
• Synonyms: 3699-01-2, Phenyl p-Tolyl Sulfide, Benzene, 1-methyl-4-(phenylthio)-, DTXSID70190482, DTXCID80112973, 659-374-4, 4-METHYLDIPHENYL SULFIDE, Phenyl(p-tolyl)sulfane, 1-methyl-4-phenylsulfanylbenzene, phenyl-p-tolyl sulfide, 4-Methyl diphenyl sulfide, 1-methyl-4-(phenylsulfanyl)benzene, MFCD00092378, 4-(Phenylthio)toluene, SCHEMBL483135, SCHEMBL1109534, SCHEMBL3163844, SCHEMBL4316700, SCHEMBL4795784, CPZFPNKPHBCUOB-UHFFFAOYSA-N, AKOS015898819, DB-049050, CS-0332558, P1740, D92149

Application

1-Methyl-4-(phenylthio)benzene serves as a versatile intermediate in the synthesis of sulfur-containing polymers and liquid crystals. It is employed in catalytic systems for cross-coupling reactions and as a precursor for photoactive materials in optoelectronics research. Researchers also utilize this compound to modify surface properties in advanced coatings and adhesives.

Safety and Hazards

GHS Hazard Statements

• H302 (97.4%): Harmful if swallowed [Warning Acute toxicity, oral]
• H400 (97.4%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
• H410 (97.4%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]

Precautionary Statements

• P264, P270, P273, P301+P317, P330, P391, and P501

Hazard Classes and Categories

• Acute Tox. 4 (97.4%)
• Aquatic Acute 1 (97.4%)
• Aquatic Chronic 1 (97.4%)

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