Description

2-Nitro-4-(trifluoromethyl)benzonitrile (CAS No. 778-94-9) is a high-purity aromatic nitrile compound featuring a nitro group and a trifluoromethyl group on the benzene ring. Its molecular formula, C₈H₃F₃N₂O₂, highlights its unique structure, making it a valuable intermediate in organic synthesis and pharmaceutical research. This compound is characterized by its pale yellow crystalline appearance and is supplied with ≥98% purity (HPLC) to ensure consistency in experimental results. Ideal for use in cross-coupling reactions, nucleophilic substitutions, and as a precursor for agrochemicals and bioactive molecules. Store in a cool, dry place away from light and moisture to maintain stability.

Properties

• CAS Number: 778-94-9
• Complexity: 301
• IUPAC Name: 2-nitro-4-(trifluoromethyl)benzonitrile
• InChI: InChI=1S/C8H3F3N2O2/c9-8(10,11)6-2-1-5(4-12)7(3-6)13(14)15/h1-3H
• InChI Key: BQCWLXXZTCLGSZ-UHFFFAOYSA-N
• Exact Mass: 216.01466183
• Molecular Formula: C8H3F3N2O2
• Molecular Weight: 216.12
• SMILES: C1=CC(=C(C=C1C(F)(F)F)[N+](=O)[O-])C#N
• Topological: 69.6
• Monoisotopic Mass: 216.01466183
• Synonyms: 2-Nitro-4-(trifluoromethyl)benzonitrile, 778-94-9, 4-Cyano-3-nitrobenzotrifluoride, Benzonitrile, 2-nitro-4-(trifluoromethyl)-, UNII-E6Z0MKD079, E6Z0MKD079, EINECS 212-298-1, NSC-88323, DTXSID40228423, EC 212-298-1, NSC 88323, P-TOLUNITRILE, .ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-2-NITRO-, DTXCID60150914, P-TOLUNITRILE, ALPHA,ALPHA,ALPHA-TRIFLUORO-2-NITRO-, 212-298-1, bqcwlxxztclgsz-uhfffaoysa-n, 2-nitro-4-trifluoromethylbenzonitrile, MFCD00014684, 2-nitro-4-(trifluoromethyl)benzenecarbonitrile, NSC88323, 2-Nitro-4-trifluoromethyl-benzonitrile, SCHEMBL463657, 2-nitro4-trifluoromethylbenzonitrile, SBB064880, TD1112, 2-nitro-4-trifluoromethyl benzonitrile, AKOS005063753, AC-7725, CS-W014864, DB-000376, NS00003626, ST50307065, 2-Nitro-4-(trifluoromethyl)benzonitrile, 99%, EN300-749011, Q27276946

Application

2-Nitro-4-(trifluoromethyl)benzonitrile is widely utilized as a key building block in the synthesis of pharmaceuticals, particularly in the development of trifluoromethyl-substituted heterocycles. Its electron-withdrawing groups enhance reactivity in palladium-catalyzed coupling reactions, making it valuable for creating complex organic frameworks. Researchers also employ it in agrochemical studies to develop novel pesticides and herbicides due to its structural versatility.

Safety and Hazards

GHS Hazard Statements

• H302 (20.4%): Harmful if swallowed [Warning Acute toxicity, oral]
• H315 (87.8%): Causes skin irritation [Warning Skin corrosion/irritation]
• H317 (10.2%): May cause an allergic skin reaction [Warning Sensitization, Skin]
• H318 (10.2%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
• H319 (87.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H332 (20.4%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H335 (79.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
• H400 (10.2%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
• H410 (10.2%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]

Precautionary Statements

• P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 4 (20.4%)
• Skin Irrit. 2 (87.8%)
• Skin Sens. 1 (10.2%)
• Eye Dam. 1 (10.2%)
• Eye Irrit. 2 (87.8%)
• Acute Tox. 4 (20.4%)
• STOT SE 3 (79.6%)
• Aquatic Acute 1 (10.2%)
• Aquatic Chronic 1 (10.2%)

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