Description

4-(2,2,2-Trifluoroethoxy)benzeneboronic acid (CAS No. 886536-37-4) is a high-purity boronic acid derivative with the molecular formula C₈H₈BF₃O₃. This compound is widely utilized in Suzuki-Miyaura cross-coupling reactions, a cornerstone methodology in synthetic organic chemistry for the formation of carbon-carbon bonds. Its trifluoroethoxy substituent enhances its reactivity and selectivity, making it an invaluable reagent for pharmaceutical and materials science research. The product is supplied as a white to off-white crystalline powder with ≥95% purity (HPLC), ensuring consistent performance in demanding applications. Proper storage under inert conditions (2-8°C, argon) is recommended to maintain stability.

Properties

• CAS Number: 886536-37-4
• Complexity: 190
• IUPAC Name: [4-(2,2,2-trifluoroethoxy)phenyl]boronic acid
• InChI: InChI=1S/C8H8BF3O3/c10-8(11,12)5-15-7-3-1-6(2-4-7)9(13)14/h1-4,13-14H,5H2
• InChI Key: DWRAMTYYMNLVBD-UHFFFAOYSA-N
• Exact Mass: 220.0518588
• Molecular Formula: C8H8BF3O3
• Molecular Weight: 219.96
• SMILES: B(C1=CC=C(C=C1)OCC(F)(F)F)(O)O
• Topological: 49.7
• Monoisotopic Mass: 220.0518588
• Synonyms: 4-(2,2,2-Trifluoroethoxy)benzeneboronic acid, 690-432-1, 886536-37-4, 4-(2,2,2-Trifluoroethoxy)phenylboronic acid, (4-(2,2,2-Trifluoroethoxy)phenyl)boronic acid, [4-(2,2,2-trifluoroethoxy)phenyl]boronic acid, MFCD09027239, (4-(2,2,2-Trifluoroethoxy)phenyl)boronicacid, SCHEMBL2563877, DTXSID60655550, SBB095866, AKOS009318041, CS-W014761, SB39611, DA-40827, DS-18060, SY024844, 4-(2,2,2-trifluoroethoxyl)phenylboronic acid, EN300-152032

Application

4-(2,2,2-Trifluoroethoxy)benzeneboronic acid is primarily employed as a key intermediate in the synthesis of bioactive molecules and advanced materials. Its boronic acid functionality enables efficient participation in palladium-catalyzed cross-coupling reactions to construct complex aryl-aryl bonds. Researchers value this compound for its role in developing fluorinated pharmaceuticals, where the trifluoroethoxy group can modulate metabolic stability and lipophilicity. Additionally, it finds use in materials science for creating novel polymers and liquid crystals with tailored electronic properties.

Safety and Hazards

GHS Hazard Statements

• H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
• 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 4 (50%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (100%)
• STOT SE 3 (100%)

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