Description

4-Nitrobenzenesulfonate (CAS No. 138-42-1) is a high-purity sulfonic acid derivative with the molecular formula C₆H₅NO₅S. This compound, also known as 4-nitrobenzenesulfonic acid, is widely utilized in organic synthesis, pharmaceutical research, and industrial applications due to its strong acidic and electrophilic properties. Its IUPAC name is 4-nitrobenzenesulfonic acid, and it is characterized by a nitro group (-NO₂) para-positioned to the sulfonic acid (-SO₃H) group on the benzene ring, enhancing its reactivity. Available as a crystalline solid, this reagent is highly soluble in polar solvents such as water, alcohols, and dimethyl sulfoxide (DMSO). Ideal for use in esterification, sulfonation, and as a precursor in dye synthesis, this product is rigorously tested for purity and consistency, ensuring reliable performance in sensitive laboratory and industrial processes.

Properties

• CAS Number: 138-42-1
• Complexity: 279
• IUPAC Name: 4-nitrobenzenesulfonic acid
• InChI: InChI=1S/C6H5NO5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,10,11,12)
• InChI Key: SPXOTSHWBDUUMT-UHFFFAOYSA-N
• Exact Mass: 202.98884343
• Molecular Formula: C6H5NO5S
• Molecular Weight: 203.17
• SMILES: C1=CC(=CC=C1[N+](=O)[O-])S(=O)(=O)O
• Topological: 109
• Monoisotopic Mass: 202.98884343
• Physical Description: Nearly white solid;
• Synonyms: 4-NITROBENZENESULFONIC ACID, Benzenesulfonic acid, 4-nitro-, p-Nitrobenzenesulfonic acid, 4-Nitrobenzenesulfonate, p-Nitrophenylsulfonic acid, 4-Nitrobenzenesulphonic acid, Benzenesulfonic acid, p-nitro-, NSC 5376, CCRIS 3132, EINECS 205-329-5, DTXSID3059682, 4nitrobenzenesulfonate, p-NBS, pNitrophenylsulfonic acid, para-nitrobenzenesulfonate, pNitrobenzenesulfonic acid, 4Nitrobenzenesulphonic acid, Benzenesulfonic acid, pnitro, Benzenesulfonic acid, 4nitro, DTXCID7034462, Benzenesulfonic acid, pnitro (8CI), Benzenesulfonic acid, p-nitro-(8CI), 205-329-5, 138-42-1, 4-Nitro-benzenesulfonic acid, F26NQB9BJE, NSC-5376, p-Nitrobenzenesulfonic Acid Hydrate; 4-Nitrophenylsulfonic Acid Hydrate; NSC 5376; p-Nitrobenzenesulfonic Acid Hydrate; p-Nitrophenylsulfonic Acid Hydrate;, p-nitrobenzensulfonic acid, UNII-F26NQB9BJE, p-Nitrobenzenesulphonic acid, p-nitrobenzene-sulfonic acid, SCHEMBL9577, SCHEMBL9578, 4-nitrobenzene sulfonic acid, SCHEMBL6597059, SCHEMBL8819993, Benzenesulphonic acid, p-nitro-, Benzenesulphonic acid, 4-nitro-, NSC5376, AKOS015891376, N0140, NS00003364, VU0549445-1, D95247, F9995-1218, VWI

Application

4-Nitrobenzenesulfonate is commonly employed as an intermediate in organic synthesis, particularly in the preparation of sulfonamide-based pharmaceuticals and agrochemicals. It serves as a strong acid catalyst in esterification and condensation reactions, as well as a sulfonating agent in dye manufacturing. Researchers also utilize it in biochemical studies for modifying proteins and peptides via sulfonation reactions.

Safety and Hazards

GHS Hazard Statements

• H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
• H317 (33.3%): May cause an allergic skin reaction [Warning Sensitization, Skin]
• H318 (66.7%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

Precautionary Statements

• P260, P261, P264, P264+P265, P272, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P333+P317, P362+P364, P363, P405, and P501

Hazard Classes and Categories

• Skin Corr. 1B (100%)
• Skin Sens. 1 (33.3%)
• Eye Dam. 1 (66.7%)

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