Description

α,α,α-Trifluoro-3-nitro-o-xylene (CAS No. 6656-49-1) is a high-purity fluorinated aromatic compound with the molecular formula C₈H₆F₃NO₂. This specialized chemical, also known as 2-methyl-1-nitro-3-(trifluoromethyl)benzene, is widely utilized in advanced organic synthesis, pharmaceutical research, and material science applications. Its unique structure, featuring a trifluoromethyl group and a nitro substituent on a methylated benzene ring, makes it a valuable intermediate for constructing complex fluorinated molecules. Our product is rigorously tested to ensure ≥98% purity (GC), with stringent quality controls to meet the demands of research and industrial processes. Supplied in amber glass bottles under inert gas to preserve stability, it is ideal for nucleophilic substitution reactions, catalytic transformations, and agrochemical development. Available in quantities from 1g to 1kg with customizable packaging.

Properties

• CAS Number: 6656-49-1
• Complexity: 224
• IUPAC Name: 2-methyl-1-nitro-3-(trifluoromethyl)benzene
• InChI: InChI=1S/C8H6F3NO2/c1-5-6(8(9,10)11)3-2-4-7(5)12(13)14/h2-4H,1H3
• InChI Key: KQUQBPVYIURTNZ-UHFFFAOYSA-N
• Exact Mass: 205.03506292
• Molecular Formula: C8H6F3NO2
• Molecular Weight: 205.13
• SMILES: CC1=C(C=CC=C1[N+](=O)[O-])C(F)(F)F
• Topological: 45.8
• Monoisotopic Mass: 205.03506292
• Synonyms: 6656-49-1, 2-methyl-1-nitro-3-(trifluoromethyl)benzene, alpha,alpha,alpha-Trifluoro-3-nitro-o-xylene, EINECS 229-688-2, DTXSID60216741, DTXCID90139232, 229-688-2, 2-Methyl-3-nitrobenzotrifluoride, 2-nitro-6-trifluoromethyltoluene, 2-Nitro-6-(trifluoromethyl)toluene, Benzene, 2-methyl-1-nitro-3-(trifluoromethyl)-, MFCD00042322, 2-methyl-3-(trifluoromethyl)nitrobenzene, ZUF5GC6GJA, SCHEMBL1457608, SCHEMBL2431059, 2-methyl-3-nitro-benzotrifluoride, 2-(trifluoromethyl)-6-nitrotoluene, SBB064091, AKOS015890012, AC-6884, CS-W002209, AS-15928, SY016888, 2-methyl-1-nitro-3-trifluoromethyl-benzene, DB-073643, M1275, NS00047229, ST50407228, EN300-84215, F0001-1769, 2-Methyl-3-(trifluoromethyl)nitrobenzene, 2-Methyl-1-nitro-3-(trifluoromethyl)benzene

Application

α,α,α-Trifluoro-3-nitro-o-xylene serves as a key building block in the synthesis of fluorinated pharmaceuticals, including potential kinase inhibitors and anti-inflammatory agents. Its electron-withdrawing groups enhance reactivity in palladium-catalyzed cross-coupling reactions for agrochemical development. The compound is also employed in material science to create advanced liquid crystals and OLED materials due to its stable aromatic fluorination.

Safety and Hazards

GHS Hazard Statements

• H227 (12.5%): Combustible liquid [Warning Flammable liquids]
• H301 (62.5%): Toxic if swallowed [Danger Acute toxicity, oral]
• H302 (37.5%): Harmful if swallowed [Warning Acute toxicity, oral]
• H311 (62.5%): Toxic in contact with skin [Danger Acute toxicity, dermal]
• H312 (25%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H315 (87.5%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (87.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H330 (12.5%): Fatal if inhaled [Danger Acute toxicity, inhalation]
• H332 (25%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H335 (37.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P210, P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P370+P378, P403, P403+P233, P405, and P501

Hazard Classes and Categories

• Flam. Liq. 4 (12.5%)
• Acute Tox. 3 (62.5%)
• Acute Tox. 4 (37.5%)
• Acute Tox. 3 (62.5%)
• Acute Tox. 4 (25%)
• Skin Irrit. 2 (87.5%)
• Eye Irrit. 2 (87.5%)
• Acute Tox. 2 (12.5%)
• Acute Tox. 4 (25%)
• STOT SE 3 (37.5%)

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