1,3-dihydro-2,1-benzoxaborol-1-ol

• ChemBase ID: 64549
• Molecular Formular: C7H7BO2
• Molecular Mass: 133.94028
• Monoisotopic Mass: 134.05390986
• SMILES: B1(OCc2c1cccc2)O
• Canonical SMILES: OB1OCc2c1cccc2
• InChI: InChI=1S/C7H7BO2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4,9H,5H2
• InChIKey: XOQABDOICLHPIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dihydro-2,1-benzoxaborol-1-ol
• IUPAC Traditional name: 3H-2,1-benzoxaborol-1-ol
• Synonyms: 2-(Hydroxymethyl)benzeneboronic acid dehydrate 98%; 1,3-Dihydro-1-hydroxy-2,1-benzoxaborole; 2-(Hydroxymethyl)phenylboronic acid hemiester; 2-(Hydroxymethyl)phenylboronic acid cyclic monoester; 2-(Hydroxymethyl)phenylboronic acid, dehydrate; 1-HYDROXY-2,1-BENZOXABOROLANE; 1-Hydroxy-2,1-benzoxaborolane; 2-(Hydroxymethyl)benzeneboronic acid hemiester; 2-(羟基甲基)苯硼酸半酯; 2-(羟甲基)苯硼酸环状单酯; 2-(羟基甲基)苯硼酸 半酯

Database IDs

• CAS Number: 5735-41-1
• EC Number: 000-000-0
• MDL Number: MFCD01075677
• Beilstein Number: 4333
• PubChem SID: 162030288
• PubChem CID: 403788

CALCULATED PROPERTIES

• Acid pKa: 8.882559
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.097521
• LogD (pH = 7.4): 2.0837119
• Log P: 2.0977
• Molar Refractivity: 33.6404 cm^3
• Polarizability: 14.711421 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-100 °C; 97-98.5°C; 98-100°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%; 98+%
• Empirical Formula (Hill Notation): C7H7BO2

DETAILS

Sigma Aldrich - 682071

Application
Oxaboroles and benzoxaboroles are useful substrates to prepare allylic and benzylic alcohols via Suzuki coupling.1,2
Packaging
1, 5 g in glass bottle