Description

1-(Chloromethyl)-2-fluoro-4-(trifluoromethyl)benzene (CAS No. 1000339-60-5) is a high-purity fluorinated aromatic compound with the molecular formula C₈H₅ClF₄. This specialty chemical is characterized by its reactive chloromethyl and electron-withdrawing trifluoromethyl groups, making it a valuable intermediate in synthetic organic chemistry and pharmaceutical research. The compound is supplied as a clear, colorless to pale yellow liquid with stringent quality controls to ensure consistency for demanding applications. Its unique structure enables versatile functionalization, particularly in the synthesis of fluorinated analogs for agrochemicals, pharmaceuticals, and advanced materials. Store under inert conditions in a cool, dry environment to maintain stability.

Properties

• CAS Number: 1000339-60-5
• Complexity: 168
• IUPAC Name: 1-(chloromethyl)-2-fluoro-4-(trifluoromethyl)benzene
• InChI: InChI=1S/C8H5ClF4/c9-4-5-1-2-6(3-7(5)10)8(11,12)13/h1-3H,4H2
• InChI Key: OOGWHXAQEMXPLR-UHFFFAOYSA-N
• Exact Mass: 212.0015905
• Molecular Formula: C8H5ClF4
• Molecular Weight: 212.57
• SMILES: C1=CC(=C(C=C1C(F)(F)F)F)CCl
• Monoisotopic Mass: 212.0015905
• Synonyms: 1000339-60-5, 1-(chloromethyl)-2-fluoro-4-(trifluoromethyl)benzene, DTXSID00614282, DTXCID90565037, 2-Fluoro-4-(trifluoromethyl)benzyl chloride, Benzene, 1-(chloromethyl)-2-fluoro-4-(trifluoromethyl)-, 2-fluoro-4-trifluoromethylbenzyl chloride, MFCD09749659, SCHEMBL5325907, SBB094697, AKOS016012271, AS-30462, 2-fluoro-4-trifluoromethyl-benzyl chloride, DB-328655, EN300-1929251

Application

1-(Chloromethyl)-2-fluoro-4-(trifluoromethyl)benzene is widely used as a key building block in the synthesis of fluorinated pharmaceuticals and agrochemicals. Its reactive chloromethyl group facilitates nucleophilic substitution reactions, enabling the introduction of heterocycles or other functional groups. Researchers utilize this compound to develop novel trifluoromethylated aromatic systems for drug discovery, particularly in kinase inhibitors and CNS-targeting molecules. It also serves as a precursor for liquid crystal materials and specialty polymers requiring enhanced thermal and chemical resistance.

Safety and Hazards

GHS Hazard Statements

• H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
• H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
• H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P330, P363, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 4 (100%)
• Skin Corr. 1B (100%)
• STOT SE 3 (100%)

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