Description

2-Cyano-3-fluorophenylboronic acid pinacol ester (CAS No. 765916-91-4) is a high-purity boronic ester derivative, widely utilized in Suzuki-Miyaura cross-coupling reactions for the synthesis of biaryl compounds. With the molecular formula C₁₃H₁₅BFNO₂ and IUPAC name 2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile, this compound is a stable, crystalline solid under standard conditions. Its pinacol ester group enhances stability and shelf-life, making it ideal for storage and handling in laboratory settings. This reagent is particularly valuable in pharmaceutical research, agrochemical development, and materials science due to its reactivity and selectivity in forming carbon-carbon bonds. Packaged under inert conditions to ensure maximum purity and performance.

Properties

• CAS Number: 765916-91-4
• Complexity: 360
• IUPAC Name: 2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
• InChI: InChI=1S/C13H15BFNO2/c1-12(2)13(3,4)18-14(17-12)10-6-5-7-11(15)9(10)8-16/h5-7H,1-4H3
• InChI Key: TXGKJULMHJEZTA-UHFFFAOYSA-N
• Exact Mass: 247.1179870
• Molecular Formula: C13H15BFNO2
• Molecular Weight: 247.07
• SMILES: B1(OC(C(O1)(C)C)(C)C)C2=C(C(=CC=C2)F)C#N
• Topological: 42.3
• Monoisotopic Mass: 247.1179870
• Synonyms: 2-CYANO-3-FLUOROPHENYLBORONIC ACID PINACOL ESTER, 805-002-2, 765916-91-4, 2-Fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile, MFCD09878541, 2-cyano-3-fluorophenylboronic acid, pinacol ester, (2-CYANO-3-FLUOROPHENYL)BORONIC ACID PINACOL ESTER, TXGKJULMHJEZTA-UHFFFAOYSA-N, Benzonitrile, 2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, SCHEMBL1534864, DTXSID00624164, AKOS022172825, AB53945, NCGC00662707-01, AS-43111, SY042949, DB-364989, CS-0084679, EN300-177648, 2-Cyano-3-fluorophenlyboronic acid pinacol ester, Z1836452875, 2-FLUORO-6-(TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)BENZONITRILE, 6-fluoro-2-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-benzonitrile

Application

2-Cyano-3-fluorophenylboronic acid pinacol ester is primarily employed in palladium-catalyzed cross-coupling reactions, enabling the synthesis of complex fluorinated aromatic compounds. It serves as a key intermediate in the development of pharmaceuticals, particularly in the modification of drug candidates to enhance bioavailability and metabolic stability. Researchers also utilize this compound in the preparation of advanced materials, such as liquid crystals and organic electronic components, due to its ability to introduce fluorinated and cyano-functionalized aryl groups.

Safety and Hazards

GHS Hazard Statements

• H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
• H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

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

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