Description

1,3-Dihydro-2,1-benzoxaborole-1,6-diol (CAS No. 1196473-37-6) is a high-purity boron-containing heterocyclic compound with the molecular formula C₇H₇BO₃. This unique benzoxaborole derivative features both hydroxyl and oxaborole functional groups, making it a versatile building block for pharmaceutical, agrochemical, and materials science research. The compound is supplied as a white to off-white crystalline powder with ≥95% purity (HPLC). It exhibits excellent solubility in polar organic solvents such as DMSO, methanol, and ethanol, but limited solubility in water. Proper storage at 2-8°C under inert atmosphere is recommended for long-term stability. This product is ideal for researchers developing novel boron-based enzyme inhibitors, antimicrobial agents, or functional materials.

Properties

• CAS Number: 1196473-37-6
• Complexity: 153
• IUPAC Name: 1-hydroxy-3H-2,1-benzoxaborol-6-ol
• InChI: InChI=1S/C7H7BO3/c9-6-2-1-5-4-11-8(10)7(5)3-6/h1-3,9-10H,4H2
• InChI Key: VVRHWLMUVDGIJJ-UHFFFAOYSA-N
• Exact Mass: 150.0488242
• Molecular Formula: C7H7BO3
• Molecular Weight: 149.94
• SMILES: B1(C2=C(CO1)C=CC(=C2)O)O
• Topological: 49.7
• Monoisotopic Mass: 150.0488242
• Synonyms: 1,3-dihydro-2,1-benzoxaborole-1,6-diol, 878-194-9, Benzo[c][1,2]oxaborole-1,6(3H)-diol, 1196473-37-6, 1-hydroxy-3H-2,1-benzoxaborol-6-ol, 2,1-Benzoxaborol-6-ol, 1,3-dihydro-1-hydroxy-, MFCD22200367, SCHEMBL1135328, CHEMBL1688726, DTXSID30680617, VVRHWLMUVDGIJJ-UHFFFAOYSA-N, WXB47337, 2,1-Benzoxaborole-1,6(3H)-diol, AKOS016007412, 3H-Benzo[c][1,2]oxaborole-1,6-diol, BS-42680, DA-30272, 1,3-Dihydro-1-hydroxy-2,1-benzoxaborol-6-ol, F12770, EN300-1708029, 6-Hydroxyl-1,3-dihydro-1-hydroxy-2,1-benzoxaborole

Application

1,3-Dihydro-2,1-benzoxaborole-1,6-diol serves as a key intermediate in the synthesis of boron-containing pharmaceuticals, particularly antimicrobial and antifungal agents. Researchers utilize this compound to develop novel β-lactamase inhibitors and leucyl-tRNA synthetase inhibitors. The benzoxaborole scaffold shows promise in medicinal chemistry due to its unique interaction with biological targets. This material is also investigated for potential applications in neutron capture therapy and as a ligand in catalytic systems.

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 (50%): 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 (50%)

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