Description

1-Chloro-4-(trifluoromethoxy)benzene (CAS No. 461-81-4) is a high-purity halogenated aromatic compound with the molecular formula C₇H₄ClF₃O. This specialty chemical features a benzene ring substituted with a chloro group and a trifluoromethoxy group at the para position, offering unique reactivity and stability for advanced synthetic applications. Ideal for researchers in pharmaceuticals, agrochemicals, and materials science, this compound serves as a versatile building block for the development of fluorinated organic molecules. Supplied in rigorously controlled batches with ≥98% purity (GC), it is characterized by NMR, HPLC, and mass spectrometry to ensure consistency. Store in a cool, dry place under inert atmosphere to maintain integrity.

Properties

• CAS Number: 461-81-4
• Complexity: 140
• IUPAC Name: 1-chloro-4-(trifluoromethoxy)benzene
• InChI: InChI=1S/C7H4ClF3O/c8-5-1-3-6(4-2-5)12-7(9,10)11/h1-4H
• InChI Key: SELFZOLQRDPBKC-UHFFFAOYSA-N
• Exact Mass: 195.9902769
• Molecular Formula: C7H4ClF3O
• Molecular Weight: 196.55
• SMILES: C1=CC(=CC=C1OC(F)(F)F)Cl
• Topological: 9.2
• Monoisotopic Mass: 195.9902769
• Synonyms: 461-81-4, 1-Chloro-4-(trifluoromethoxy)benzene, EINECS 207-315-4, SELFZOLQRDPBKC-UHFFFAOYSA-, DTXSID10196721, DTXCID50119212, 207-315-4, inchi=1/c7h4clf3o/c8-5-1-3-6(4-2-5)12-7(9,10)11/h1-4h, 4-(TRIFLUOROMETHOXY)CHLOROBENZENE, Benzene, 1-chloro-4-(trifluoromethoxy)-, 1-Chloro-4-trifluoromethoxybenzene, P-CHLOROTRIFLUOROMETHOXYBENZENE, 4-Chloro(trifluoromethoxy)benzene, 4-chloro-1-(trifluoromethoxy)benzene, MFCD00040953, 4UBA2QE3RJ, SCHEMBL158565, SCHEMBL255564, SCHEMBL900515, 4-chlorophenyltrifluoromethyl ether, SBB092046, AKOS006228376, CS-W010583, 1-chloro-4-(trifluoromethyloxy)-benzene, AC-26096, AS-12028, DB-024092, NS00044114, ST50407239, T2149, EN300-217621, F11247, 4-(Trifluoromethoxy)chlorobenzene;1-chloro-4-(trifluoromethoxy)benzene

Application

1-Chloro-4-(trifluoromethoxy)benzene is widely used as a key intermediate in the synthesis of fluorinated pharmaceuticals and agrochemicals due to its electron-withdrawing trifluoromethoxy group. It serves as a precursor for liquid crystal materials and specialty polymers requiring enhanced thermal and chemical resistance. Researchers also employ it in cross-coupling reactions (e.g., Suzuki-Miyaura) to construct complex aromatic systems with tailored electronic properties.

Safety and Hazards

GHS Hazard Statements

• H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501

Hazard Classes and Categories

• Flam. Liq. 3 (100%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2A (100%)
• STOT SE 3 (50%)

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