Description

1-Methylsulfanyl-4-nitrobenzene (CAS 701-57-5) is a high-purity aromatic sulfide compound with the molecular formula C₇H₇NO₂S. This yellow crystalline solid is widely utilized in organic synthesis, pharmaceutical research, and material science due to its reactive nitro and methylthio functional groups. With a molecular weight of 169.20 g/mol, it offers excellent solubility in common organic solvents such as ethanol, acetone, and dichloromethane. Our product is rigorously tested to ensure ≥98% purity (HPLC) and is supplied in sealed containers under inert gas to prevent degradation. Ideal for nucleophilic substitution reactions, cross-coupling protocols, and as a building block for advanced heterocyclic systems. Available in quantities from 1g to 1kg with optional COA/MSDS documentation.

Properties

• CAS Number: 701-57-5
• Complexity: 138
• IUPAC Name: 1-methylsulfanyl-4-nitro-benzene
• InChI: InChI=1S/C7H7NO2S/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3
• InChI Key: NEZGPRYOJVPJKL-UHFFFAOYSA-N
• Exact Mass: 169.01974964
• Molecular Formula: C7H7NO2S
• Molecular Weight: 169.20
• SMILES: CSC1=CC=C(C=C1)[N+](=O)[O-]
• Topological: 71.1
• Monoisotopic Mass: 169.01974964
• Synonyms: 4-Nitrothioanisole, 701-57-5, 1-(Methylthio)-4-nitrobenzene, Benzene, 1-(methylthio)-4-nitro-, NSC 53158, NSC 525300, DTXSID10220378, DTXCID10142869, 677-868-8, inchi=1/c7h7no2s/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5h,1h, 1-(Methylsulfanyl)-4-nitrobenzene, 1-methylsulfanyl-4-nitrobenzene, methyl(4-nitrophenyl)sulfane, Methyl 4-nitrophenyl sulphide, P24FB793DH, NSC-53158, NSC-525300, Methyl 4-nitrophenyl sulfide, 1-methylsulfanyl-4-nitro-benzene, MFCD00010868, 4-Nitrothioanisole, 96%, methyl p-nitrophenyl sulfide, 1-methylthio-4-nitrobenzene, 4-methylthio-1-nitrobenzene, 4-nitrophenyl methyl sulfide, UNII-P24FB793DH, 4-Methylmercapto-nitrobenzene, SCHEMBL514482, SCHEMBL514483, CHEMBL459036, SCHEMBL6963075, SCHEMBL10518198, 1-methylsulphanyl-4-nitrobenzene, methyl-(4-nitro-phenyl)-sulfide, 1-methylsulphanyl-4-nitro-benzene, NSC53158, NSC525300, SBB068783, 1-(Methylsulfanyl)-4-nitrobenzene #, AKOS003235665, CS-W010788, PS-3200, AC-11084, DB-055384, N0761, ST50407133, D84262, Q27452721

Application

1-Methylsulfanyl-4-nitrobenzene serves as a versatile intermediate in the synthesis of pharmaceuticals, agrochemicals, and liquid crystals. The compound’s electron-withdrawing nitro group facilitates aromatic nucleophilic substitution reactions, making it valuable for creating thioether derivatives. Researchers employ it in Suzuki-Miyaura cross-coupling reactions to construct biaryl systems for functional materials. Its unique structure also finds use in developing photoactive compounds and nonlinear optical materials.

Safety and Hazards

GHS Hazard Statements

• H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
• H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]

Precautionary Statements

• P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501

Hazard Classes and Categories

• Acute Tox. 4 (100%)
• Acute Tox. 4 (100%)
• Acute Tox. 4 (100%)

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