Description

4-Phenoxyphenylboronic acid (CAS No. 51067-38-0) is a high-purity boronic acid derivative with the molecular formula C₁₂H₁₁BO₃. This compound, also known by its IUPAC name (4-phenoxyphenyl)boronic acid, is a versatile building block in organic synthesis, particularly in Suzuki-Miyaura cross-coupling reactions. Its unique structure, featuring a phenoxy-substituted phenylboronic acid moiety, makes it valuable for constructing complex biaryl systems in pharmaceuticals, agrochemicals, and materials science applications. The product is supplied as a white to off-white crystalline powder with ≥95% purity (HPLC), ensuring consistent performance in demanding research and industrial processes. Proper storage under inert atmosphere at 2-8°C is recommended to maintain stability.

Key identifiers:

• Molecular Weight: 214.03 g/mol
• Exact Mass: 214.0800
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3

Properties

• CAS Number: 51067-38-0
• Complexity: 196
• IUPAC Name: (4-phenoxyphenyl)boronic acid
• InChI: InChI=1S/C12H11BO3/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-9,14-15H
• InChI Key: KFXUHRXGLWUOJT-UHFFFAOYSA-N
• Exact Mass: 214.0801244
• Molecular Formula: C12H11BO3
• Molecular Weight: 214.03
• SMILES: B(C1=CC=C(C=C1)OC2=CC=CC=C2)(O)O
• Topological: 49.7
• Monoisotopic Mass: 214.0801244
• Synonyms: 4-Phenoxyphenylboronic acid, 51067-38-0, 4-Phenoxybenzeneboronic acid, DTXSID70370267, DTXCID00321303, 687-755-5, (4-phenoxyphenyl)boronic acid, MFCD00093312, CHEMBL459151, (4-Phenoxyphenyl)boronic acid;4-Phenoxyphenylboronic acid, 4-phenoxyphenylboronic acid (contains varying amounts of anhydride), Boronic acid, (4-phenoxyphenyl)-, 4-phenoxyphenyl boronic acid, 4-phenyoxyphenylboronic acid, SCHEMBL9285, 4-phenoxy-phenylboronic acid, 4-Phenoxyphenyl-boronic acid, 4- phenoxybenzeneboronic acid, 4-phenoxy-phenyl boronic acid, (4-phenoxyphenyl) boronic acid, KFXUHRXGLWUOJT-UHFFFAOYSA-N, BCP27808, CS-M1047, BDBM50275011, SBB003409, STK503707, AKOS000264865, AB03336, FP33889, GS-6829, 4-Phenoxyphenylboronic acid, >=95.0%, NCGC00249484-01, AC-27607, BP-11448, HY-76584, PD182301, SY014269, DB-009551, P1974, EN300-1262826, F2135-0364, Z381541034

Application

4-Phenoxyphenylboronic acid serves as a crucial intermediate in pharmaceutical research, particularly in the synthesis of kinase inhibitors and other bioactive molecules. Its boronic acid functionality enables efficient cross-coupling reactions for creating biaryl structures common in drug discovery. The compound finds additional utility in materials science for developing organic electronic materials and liquid crystal compounds. Researchers also employ it as a molecular building block in supramolecular chemistry and sensor development.

Safety and Hazards

GHS Hazard Statements

• H302 (11.1%): Harmful if swallowed [Warning Acute toxicity, oral]
• H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (55.6%): 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 (11.1%)
• Skin Irrit. 2 (66.7%)
• Eye Irrit. 2A (66.7%)
• STOT SE 3 (55.6%)

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