Description

3,5-Dinitro-p-toluic acid (CAS No. 16533-71-4) is a high-purity nitro-substituted benzoic acid derivative with the molecular formula C₈H₆N₂O₆. This crystalline compound, also known as 4-methyl-3,5-dinitrobenzoic acid, is characterized by its two nitro functional groups at the 3- and 5-positions of the aromatic ring, making it a valuable intermediate in organic synthesis and pharmaceutical research. With a molecular weight of 226.15 g/mol, this compound exhibits excellent stability under standard laboratory conditions and is soluble in polar organic solvents such as DMSO and ethanol. Ideal for researchers in medicinal chemistry, 3,5-Dinitro-p-toluic acid serves as a precursor for the development of specialty chemicals, dyes, and biologically active molecules. Each batch is rigorously tested for purity (typically ≥95% by HPLC) and is supplied with comprehensive analytical data including ¹H NMR and FT-IR spectra for quality verification.

Properties

• CAS Number: 16533-71-4
• Complexity: 295
• IUPAC Name: 4-methyl-3,5-dinitro-benzoic acid
• InChI: InChI=1S/C8H6N2O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3,(H,11,12)
• InChI Key: LZWWZQXBKVZKIP-UHFFFAOYSA-N
• Exact Mass: 226.02258592
• Molecular Formula: C8H6N2O6
• Molecular Weight: 226.14
• SMILES: CC1=C(C=C(C=C1[N+](=O)[O-])C(=O)O)[N+](=O)[O-]
• Topological: 129
• Monoisotopic Mass: 226.02258592
• Physical Description: Yellow crystalline powder;
• Synonyms: 16533-71-4, 4-Methyl-3,5-dinitrobenzoic acid, 3,5-Dinitro-p-toluic acid, p-Toluic acid, 3,5-dinitro-, AI3-14622, EINECS 240-603-8, DTXSID10167931, NSC 5589, 3,5Dinitro4toluic acid, 3,5Dinitro4methylbenzoic acid, DTXCID9090422, Benzoic acid, 4methyl3,5dinitro, 240-603-8, inchi=1/c8h6n2o6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3h,1h3,(h,11,12, lzwwzqxbkvzkip-uhfffaoysa-n, 3,5-Dinitro-4-methylbenzoic acid, Benzoic acid, 4-methyl-3,5-dinitro-, 3,5-DINITRO-4-TOLUIC ACID, HPM5AZ39WE, NSC-5589, 3,5-Dinitro-4-Methyl Benzoic Acid, NSC5589, MFCD00007175, UNII-HPM5AZ39WE, p-Toluic acid,5-dinitro-, Oprea1_642861, SCHEMBL503451, 4-Methyl-3,5-dinitrobenzoicacid, ALBB-037233, BBL008969, SBB052618, STK370412, AKOS000114109, AKOS040744584, FD70597, UPCMLD0ENAT5885946:001, 4-Methyl-3,5-dinitrobenzoic acid, 98%, AC-28566, AS-14518, CS-0077031, D3291, NS00025410, ST50949418, EN300-20721, AN-970/40920438, Z104480226

Application

3,5-Dinitro-p-toluic acid is primarily employed as a key synthetic intermediate in the preparation of complex organic molecules, particularly in pharmaceutical and agrochemical research. Its nitro groups serve as reactive sites for reduction to amines or nucleophilic aromatic substitution reactions. Researchers utilize this compound in the development of novel heterocyclic compounds and as a building block for energetic materials studies. The methyl and carboxylic acid functionalities provide additional handles for further derivatization through esterification or amidation reactions.

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 (97.6%): 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 (100%)
• Eye Irrit. 2A (100%)
• STOT SE 3 (97.6%)

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