Description

(2H-1,3-Benzodioxol-5-yl)boronic acid (CAS No. 94839-07-3) is a high-purity boronic acid derivative with the molecular formula C₇H₇BO₄. This compound, also known as 1,3-benzodioxol-5-ylboronic acid, features a benzodioxole ring system, making it a valuable building block for Suzuki-Miyaura cross-coupling reactions in organic synthesis. Its boronic acid functional group enables efficient carbon-carbon bond formation, particularly in the synthesis of pharmaceuticals, agrochemicals, and advanced materials. With a purity of ≥95%, this reagent is supplied as a white to off-white crystalline powder, ensuring consistent performance in research and industrial applications. Store under inert conditions to maintain stability.

Properties

• CAS Number: 94839-07-3
• Complexity: 163
• IUPAC Name: 1,3-benzodioxol-5-ylboronic acid
• InChI: InChI=1S/C7H7BO4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3,9-10H,4H2
• InChI Key: CMHPUBKZZPSUIQ-UHFFFAOYSA-N
• Exact Mass: 166.0437389
• Molecular Formula: C7H7BO4
• Molecular Weight: 165.94
• SMILES: B(C1=CC2=C(C=C1)OCO2)(O)O
• Topological: 58.9
• Monoisotopic Mass: 166.0437389
• Synonyms: (2H-1,3-BENZODIOXOL-5-YL)BORONIC ACID, 672-307-3, 94839-07-3, 3,4-METHYLENEDIOXYPHENYLBORONIC ACID, Benzo[d][1,3]dioxol-5-ylboronic acid, 3,4-(Methylenedioxy)phenylboronic acid, 1,3-benzodioxol-5-ylboronic acid, 3,4-(Methylenedioxy)benzeneboronic acid, 3,4-Methylenedioxyphenyl boronic acid, 1,3-Benzodioxole-5-boronic acid, 3,4-Methylenedioxybenzeneboronic acid, MFCD01009695, CHEMBL141313, 5-benzo[d][1,3]dioxole boronic acid, Boronic acid, 1,3-benzodioxol-5-yl-, SCHEMBL30231, 4-methylenedioxyphenylboronic acid, DTXSID10370261, 5-benzo[1,3]dioxolylboronic acid, 1,3-benzodioxol-5-yl boronic acid, (1,3-dioxaindan-5-yl)boronic acid, BDBM50067897, SBB003898, (1,3-benzodioxol-5-yl)boronic acid, 3,4-methylene dioxyphenylboronic acid, 3,4-methylenedioxyphenyl-boronic acid, benzo[1,3]dioxol-5-yl-boronic acid, 3,4-methylenedioxybenzene boronic acid, AKOS009159266, Benzo[d][1,3]dioxol-5-ylboronicacid, (3,4-methylenedioxyphenyl)boronic acid, 3,4-methylenedioxy-phenyl boronic acid, AB07960, CS-W003981, GS-6344, (3,4-methylenedioxy)benzeneboronic acid, (3,4-methylenedioxyphenyl)-boronic acid, 3,4-(methylenedioxy) phenylboronic acid, BP-11813, SY014778, BENZO[1,3]DIOXOLE-5-BORONIC ACID, DB-010505, M2035, A22896, EN300-212504, Z381540928

Application

(2H-1,3-Benzodioxol-5-yl)boronic acid is widely used in palladium-catalyzed cross-coupling reactions to construct biaryl scaffolds for drug discovery. It serves as a key intermediate in the synthesis of bioactive molecules, including CNS-targeting compounds due to its benzodioxole moiety. Researchers also employ it in material science for designing conjugated polymers and organic electronic materials.

Safety and Hazards

GHS Hazard Statements

• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (88.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (100%)
• STOT SE 3 (88.9%)

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