Description

4-(Cyanomethyl-carbamoyl)phenyl-boronic acid (CAS: 1056636-11-3) is a high-purity boronic acid derivative with the molecular formula C₉H₉BN₂O₃. This compound features a boronic acid functional group attached to a phenyl ring substituted with a cyanomethylcarbamoyl moiety, making it a versatile intermediate for Suzuki-Miyaura cross-coupling reactions and other boron-mediated transformations. Its IUPAC name is [4-(cyanomethylcarbamoyl)phenyl]boronic acid, and it is supplied as a stable, off-white to beige crystalline powder with ≥95% purity (HPLC). Ideal for researchers in medicinal chemistry, materials science, and organic synthesis, this reagent is rigorously tested for consistency and performance. Store under inert conditions at 2-8°C to maintain stability.

Properties

• CAS Number: 1056636-11-3
• Complexity: 266
• IUPAC Name: [4-(cyanomethylcarbamoyl)phenyl]boronic acid
• InChI: InChI=1S/C9H9BN2O3/c11-5-6-12-9(13)7-1-3-8(4-2-7)10(14)15/h1-4,14-15H,6H2,(H,12,13)
• InChI Key: XHRYRSBKDZTAEB-UHFFFAOYSA-N
• Exact Mass: 204.0706223
• Molecular Formula: C9H9BN2O3
• Molecular Weight: 203.99
• SMILES: B(C1=CC=C(C=C1)C(=O)NCC#N)(O)O
• Topological: 93.4
• Monoisotopic Mass: 204.0706223
• Synonyms: 1056636-11-3, 4-(Cyanomethyl-carbamoyl)phenyl-boronic acid, 805-436-2, (4-((Cyanomethyl)carbamoyl)phenyl)boronic acid, 4-(cyanomethylcarbamoyl)phenylboronic acid, [4-(cyanomethylcarbamoyl)phenyl]boronic acid, MFCD24566607, 4-[(Cyanomethyl)carbamoyl]phenylboronic Acid, {4-[(cyanomethyl)carbamoyl]phenyl}boronic acid, [4-[(Cyanomethyl)carbamoyl]phenyl]boronic acid, SCHEMBL2861229, XHRYRSBKDZTAEB-UHFFFAOYSA-N, AKOS025405169, DS-8995, SB78186, SY122467, DB-160998, CS-0177530, (4-((Cyanomethyl)carbamoyl)phenyl)boronicacid, H11474, A1-24360, [4-[[(Cyanomethyl)amino]carbonyl]phenyl]-boronic acid, B-[4-[[(Cyanomethyl)amino]carbonyl]phenyl]-boronic acid, (4-((Cyanomethyl)carbamoyl)phenyl)boronic acid pound contains varying amounts of Anhydride pound(c)

Application

4-(Cyanomethyl-carbamoyl)phenyl-boronic acid is widely used as a key building block in the synthesis of pharmaceutical intermediates, particularly for protease inhibitors and kinase-targeting compounds. Its boronic acid group enables efficient cross-coupling reactions to construct biaryl scaffolds in drug discovery. The cyanomethylcarbamoyl moiety further enhances its utility as a precursor for heterocycle formation. Researchers also employ it in the development of boron-based sensors and functional materials.

Safety and Hazards

GHS Hazard Statements

• H302 (100%): 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 (100%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (100%)
• STOT SE 3 (100%)

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Disclaimer: Sold exclusively for laboratory research. Prohibited for commercial use, diagnostics, or human/animal applications. Buyers assume all compliance liability.