Description

Methyl 2,6-Difluoro-3-nitrobenzoate (CAS No. 84832-01-9) is a high-purity organic compound with the molecular formula C₈H₅F₂NO₄. This fine chemical is widely utilized in pharmaceutical and agrochemical research due to its versatile reactivity as a nitroaromatic ester. Its structural features, including the electron-withdrawing nitro and fluorine substituents, make it an ideal intermediate for nucleophilic aromatic substitution reactions and cross-coupling transformations. Supplied as a crystalline solid with ≥95% purity (HPLC), this product is rigorously tested for consistency and stability under controlled storage conditions (2-8°C). Each batch is accompanied by comprehensive analytical documentation including ¹H/¹³C NMR spectra, HPLC chromatograms, and mass spectrometry data to ensure reproducibility in synthetic applications.

Properties

• CAS Number: 84832-01-9
• Complexity: 268
• IUPAC Name: methyl 2,6-difluoro-3-nitro-benzoate
• InChI: InChI=1S/C8H5F2NO4/c1-15-8(12)6-4(9)2-3-5(7(6)10)11(13)14/h2-3H,1H3
• InChI Key: CIHHBTMZOLRCRL-UHFFFAOYSA-N
• Exact Mass: 217.01866396
• Molecular Formula: C8H5F2NO4
• Molecular Weight: 217.13
• SMILES: COC(=O)C1=C(C=CC(=C1F)[N+](=O)[O-])F
• Topological: 72.1
• Monoisotopic Mass: 217.01866396
• Synonyms: METHYL 2,6-DIFLUORO-3-NITROBENZOATE, 84832-01-9, DTXSID90656055, DTXCID60606805, 811-841-5, 2,6-Difluoro-3-nitrobenzoic acid methyl ester, MFCD07368850, Methyl2,6-difluoro-3-nitrobenzoate, Benzoic acid, 2,6-difluoro-3-nitro-, methyl ester, Benzoic acid,2,6-difluoro-3-nitro-, methyl ester, SCHEMBL914504, CIHHBTMZOLRCRL-UHFFFAOYSA-N, ALBB-032662, BCP27289, AKOS009486805, methyl 2,6-difluoro-3-nitro-benzoate, AC-26957, AS-19929, DA-02402, SY022980, CS-0038444, M2749, Methyl 2 pound not6-Difluoro-3-nitrobenzoate, EN300-183699, methyl 2,6-difluoro-3-nitrobenzoate;2,6-difluoro-3-nitrobenzoic acid methyl ester;

This compound serves as a key building block in medicinal chemistry for the synthesis of fluorinated drug candidates, particularly in developing kinase inhibitors and antimicrobial agents. Researchers employ it as a precursor for preparing advanced intermediates through palladium-catalyzed coupling reactions. In material science, it finds use in creating specialized fluorinated polymers with enhanced thermal stability. The nitro group facilitates further functionalization via reduction to amines or conversion to other valuable moieties.

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]

Precautionary Statements

• P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

Hazard Classes and Categories

• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (100%)

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