Description

1,3,5-Trifluoro-2-nitrobenzene (CAS No. 315-14-0) is a high-purity fluorinated aromatic compound with the molecular formula C₆H₂F₃NO₂. This specialized chemical features a nitro group adjacent to three fluorine atoms on a benzene ring, making it a valuable intermediate in organic synthesis and pharmaceutical research. Its unique electronic properties and reactivity profile enable selective functionalization in complex molecular architectures. Supplied as a crystalline solid with ≥98% purity (GC), it is rigorously tested for consistency and stability. Ideal for use in nucleophilic aromatic substitution (S_NAr) reactions, cross-coupling protocols, and as a building block for agrochemicals or liquid crystal materials. Packaged under inert gas in amber glass vials to ensure long-term integrity.

Properties

• CAS Number: 315-14-0
• Complexity: 172
• IUPAC Name: 1,3,5-trifluoro-2-nitro-benzene
• InChI: InChI=1S/C6H2F3NO2/c7-3-1-4(8)6(10(11)12)5(9)2-3/h1-2H
• InChI Key: PWRFDGYYJWQIAB-UHFFFAOYSA-N
• Exact Mass: 177.00376279
• Molecular Formula: C6H2F3NO2
• Molecular Weight: 177.08
• SMILES: C1=C(C=C(C(=C1F)[N+](=O)[O-])F)F
• Topological: 45.8
• Monoisotopic Mass: 177.00376279
• Synonyms: 1,3,5-Trifluoro-2-nitrobenzene, 315-14-0, 2,4,6-Trifluoronitrobenzene, Benzene, 1,3,5-trifluoro-2-nitro-, EINECS 206-248-8, PWRFDGYYJWQIAB-UHFFFAOYSA-, DTXSID80185400, NSC 10247, DTXCID50107891, 206-248-8, inchi=1/c6h2f3no2/c7-3-1-4(8)6(10(11)12)5(9)2-3/h1-2h, pwrfdgyyjwqiab-uhfffaoysa-n, MFCD00014687, 1,3,5-trifluoro-2-nitro-benzene, NSC-10247, 2,2,6-trifluoronitrobenzene, NSC10247, L3XM2GS9E4, 1,3,5-trifluoronitrobenzene, 2,4,6 trifluoronitrobenzene, SCHEMBL104470, SCHEMBL17347356, SCHEMBL28607900, 2,4,6-trifluoro-1-nitrobenzene, 2,4,6-Trifluoronitrobenzene, 98%, SBB063643, AKOS006223684, AC-1783, CS-W020685, AS-14418, SY022995, DB-023885, NS00042290, ST50826755, T1681, EN300-113886, 2,4,6-Trifluoronitrobenzene; 2-Nitro-1,3,5-trifluorobenzene

Application

1,3,5-Trifluoro-2-nitrobenzene serves as a key precursor in the synthesis of fluorinated pharmaceuticals and advanced materials. Its electron-deficient aromatic ring facilitates efficient nucleophilic displacement reactions, particularly in the development of active pharmaceutical ingredients (APIs). Researchers utilize this compound to create trifluoromethyl-substituted heterocycles and as a scaffold for PET radiotracer development. The compound’s stability under harsh conditions makes it suitable for multistep synthetic transformations in medicinal chemistry programs.

Safety and Hazards

GHS Hazard Statements

• H302 (95.9%): Harmful if swallowed [Warning Acute toxicity, oral]
• H312 (95.9%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H332 (95.9%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H335 (87.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 4 (95.9%)
• Acute Tox. 4 (95.9%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (100%)
• Acute Tox. 4 (95.9%)
• STOT SE 3 (87.8%)

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