Description

Methyl 2-nitro-4-(trifluoromethyl)benzoate (CAS No. 228418-45-9) is a high-purity organic compound with the molecular formula C₉H₆F₃NO₄. This aromatic ester features a nitro group and a trifluoromethyl group on the benzene ring, making it a valuable intermediate in synthetic organic chemistry and pharmaceutical research. Its precise structure, methyl 2-nitro-4-(trifluoromethyl)benzoate, ensures consistent reactivity for nucleophilic substitution, reduction, and cross-coupling reactions. Available in >98% purity (HPLC), this compound is supplied in rigorously tested batches with detailed analytical certificates (COA). Ideal for lab-scale and process chemistry applications, it is packaged under inert conditions to ensure stability and longevity.

Properties

• CAS Number: 228418-45-9
• Complexity: 312
• IUPAC Name: methyl 2-nitro-4-(trifluoromethyl)benzoate
• InChI: InChI=1S/C9H6F3NO4/c1-17-8(14)6-3-2-5(9(10,11)12)4-7(6)13(15)16/h2-4H,1H3
• InChI Key: WYTRZKAYPKZGCN-UHFFFAOYSA-N
• Exact Mass: 249.02489216
• Molecular Formula: C9H6F3NO4
• Molecular Weight: 249.14
• SMILES: COC(=O)C1=C(C=C(C=C1)C(F)(F)F)[N+](=O)[O-]
• Topological: 72.1
• Monoisotopic Mass: 249.02489216
• Synonyms: Methyl 2-nitro-4-(trifluoromethyl)benzoate, 228418-45-9, DTXSID70460955, DTXCID60411774, MFCD08282772, 2-Nitro-4-trifluoromethylbenzoic Acid Methyl Ester; Methyl 2-Nitro-4-trifluoromethylbenzoate, Benzoic acid, 2-nitro-4-(trifluoromethyl)-, methyl ester, Methyl 2-nitro-4-trifluoromethylbenzoate, METHYL2-NITRO-4-(TRIFLUOROMETHYL)BENZOATE, SCHEMBL1450704, CK2217, SBB100537, AKOS015995350, AS-9388, Methyl 2-Nitro4-trifluoromethylbenzoate, Methyl 2-Nitro-4 trifluoromethylbenzoate, DA-07900, SY024500, 2-NITRO-4-(TRIFLUOROMETHYL)BENZOATE, CS-0094440, 2-nitro-4-trifluoromethyl-benzoic acid methyl ester, Z1273985461

Application

Methyl 2-nitro-4-(trifluoromethyl)benzoate serves as a key building block in the synthesis of agrochemicals, pharmaceuticals, and specialty materials. Its nitro and trifluoromethyl groups enable facile functionalization for creating bioactive molecules or fluorinated polymers. Researchers utilize it in palladium-catalyzed cross-coupling reactions to construct complex aromatic systems. The compound is also employed in the development of radiotracers and positron emission tomography (PET) ligands due to its fluorine-rich structure.

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

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