Description

1-Methyl-2-(phenylthio)benzene (CAS No. 13963-35-4) is a high-purity organic sulfur compound with the molecular formula C₁₃H₁₂S. This aromatic thioether features a methyl-substituted benzene ring linked to a phenylthio group, making it a valuable intermediate in synthetic organic chemistry. Its well-defined structure (IUPAC name: 1-methyl-2-phenylsulfanylbenzene) ensures consistent reactivity for electrophilic substitution and transition metal-catalyzed coupling reactions. Supplied as a clear to pale yellow liquid with >95% purity (GC), this compound is ideal for pharmaceutical research, materials science, and ligand development. Packaged under inert gas in amber glass vials to prevent oxidation, it includes comprehensive analytical data (GC-MS, ¹H/¹³C NMR) for quality verification. Suitable for use in inert atmosphere glove boxes and standard laboratory conditions.

Properties

• CAS Number: 13963-35-4
• Complexity: 161
• IUPAC Name: 1-methyl-2-phenylsulfanyl-benzene
• InChI: InChI=1S/C13H12S/c1-11-7-5-6-10-13(11)14-12-8-3-2-4-9-12/h2-10H,1H3
• InChI Key: KXCVWFIROSGRRF-UHFFFAOYSA-N
• Exact Mass: 200.06597156
• Molecular Formula: C13H12S
• Molecular Weight: 200.30
• SMILES: CC1=CC=CC=C1SC2=CC=CC=C2
• Topological: 25.3
• Monoisotopic Mass: 200.06597156
• Synonyms: 13963-35-4, Benzene, 1-methyl-2-(phenylthio)-, 1-methyl-2-(phenylthio)benzene, DTXSID30161133, DTXCID0083624, inchi=1/c13h12s/c1-11-7-5-6-10-13(11)14-12-8-3-2-4-9-12/h2-10h,1h, 2-Methyl diphenyl sulfide, phenyl(o-tolyl)sulfane, 1-methyl-2-phenylsulfanylbenzene, 1-methyl-2-(phenylsulfanyl)benzene, phenyl o-tolyl sulfide, SCHEMBL467564, SCHEMBL2876479, SCHEMBL2944523, SCHEMBL5685707, SCHEMBL11148751, SCHEMBL11172355, KXCVWFIROSGRRF-UHFFFAOYSA-N, Benzene,1-methyl-2-(phenylthio)-, STK332005, AKOS015898596, HS-4627, AC-16458

Application

This compound serves as a versatile building block in organosulfur chemistry, particularly for synthesizing chiral ligands in asymmetric catalysis. Researchers utilize it to develop photoactive materials due to its electron-rich aromatic system. In medicinal chemistry, it functions as a precursor for biologically active thioether derivatives with potential therapeutic applications. The compound’s stability makes it suitable for studying sulfur-containing polymer systems in materials science.

Safety and Hazards

GHS Hazard Statements

• H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
• H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
• H410 (100%): 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 (100%)
• Aquatic Acute 1 (100%)
• Aquatic Chronic 1 (100%)

If you are interested or have any questions, please contact us at support@atomfair.com

Disclaimer: Sold exclusively for laboratory research. Prohibited for commercial use, diagnostics, or human/animal applications. Buyers assume all compliance liability.