Description

Benzenesulfonic acid, 3-(4,5-dihydro-5-imino-3-methyl-1H-pyrazol-1-yl)- (CAS No. 68083-38-5) is a high-purity sulfonic acid derivative with the molecular formula C₁₀H₁₁N₃O₃S. This compound features a unique pyrazole-imine moiety linked to a benzenesulfonic acid group, making it a valuable intermediate for organic synthesis and pharmaceutical research. Its well-defined structure (IUPAC name: 3-(5-imino-3-methyl-4H-pyrazol-1-yl)benzenesulfonic acid) ensures consistent reactivity in electrophilic substitutions and acid-catalyzed reactions. Supplied as a fine powder with ≥95% purity (HPLC), it is rigorously tested for heavy metals, residual solvents, and water content to meet laboratory standards. Ideal for use in heterocyclic chemistry, dye synthesis, and as a sulfonation reagent. Store in a cool, dry place under inert conditions to preserve stability.

Properties

• CAS Number: 68083-38-5
• Complexity: 452
• IUPAC Name: 3-(5-imino-3-methyl-4H-pyrazol-1-yl)benzenesulfonic acid
• InChI: InChI=1S/C10H11N3O3S/c1-7-5-10(11)13(12-7)8-3-2-4-9(6-8)17(14,15)16/h2-4,6,11H,5H2,1H3,(H,14,15,16)
• InChI Key: INHXSMASASFALB-UHFFFAOYSA-N
• Exact Mass: 253.05211239
• Molecular Formula: C10H11N3O3S
• Molecular Weight: 253.28
• SMILES: CC1=NN(C(=N)C1)C2=CC(=CC=C2)S(=O)(=O)O
• Topological: 102
• Monoisotopic Mass: 253.05211239
• Synonyms: 68083-38-5, m-(4,5-Dihydro-5-imino-3-methyl-1H-pyrazol-1-yl)benzenesulphonic acid, Benzenesulfonic acid, 3-(4,5-dihydro-5-imino-3-methyl-1H-pyrazol-1-yl)-, EINECS 268-387-0, 3-(3-Methyl-5-imino-2-pyrazolin-1-yl)benzenesulfonic acid, DTXSID9071056, 3-(4,5-Dihydro-5-imino-3-methyl-1H-pyrazol-1-yl)benzenesulfonic acid, DTXCID3045489, 268-387-0, 3-(5-Imino-3-methyl-4,5-dihydro-1H-pyrazol-1-yl)benzenesulfonic acid, 3-(5-imino-3-methyl-4H-pyrazol-1-yl)benzenesulfonic acid, 5GAV2X3U9V, SCHEMBL6522501, INHXSMASASFALB-UHFFFAOYSA-N, AKOS024335088, NS00022668

Application

This compound serves as a versatile building block in the synthesis of pharmaceuticals, particularly for antimetabolite and anti-inflammatory agents. Its sulfonic acid group enhances solubility in aqueous systems, facilitating use in catalytic and biochemical applications. Researchers also employ it in the development of azo dyes and as a ligand in coordination chemistry due to its chelating pyrazole-imine moiety.

Safety and Hazards

GHS Hazard Statements

• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (100%): 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 (95%)
• Eye Irrit. 2 (95%)
• STOT SE 3 (95%)

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