2-(furan-2-yl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

• ChemBase ID: 141661
• Molecular Formular: C9H10BNO5
• Molecular Mass: 222.9904
• Monoisotopic Mass: 223.06520283
• SMILES: B1(OC(=O)CN(CC(=O)O1)C)c1ccco1
• Canonical SMILES: CN1CC(=O)OB(OC(=O)C1)c1ccco1
• InChI: InChI=1S/C9H10BNO5/c1-11-5-8(12)15-10(16-9(13)6-11)7-3-2-4-14-7/h2-4H,5-6H2,1H3
• InChIKey: QNZYBMSGFWTQOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
• IUPAC Traditional name: 2-(furan-2-yl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
• Synonyms: 2-(Furan-2-yl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione; 2-Furanboronic acid MIDA ester; 2-Furanylboronic acid MIDA ester; 2-(呋喃-2-基)-6-甲基-1,3,6,2-二噁唑硼烷-4,8-二酮; 2-呋喃硼酸 MIDA 酯; 2-呋喃基硼酸甲基亚氨基二乙酸酯

Database IDs

• CAS Number: 1104637-62-8
• MDL Number: MFCD11215213
• PubChem SID: 162235895
• PubChem CID: 70892495

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2992611
• LogD (pH = 7.4): 1.3019654
• Log P: 1.302
• Molar Refractivity: 47.5431 cm^3
• Polarizability: 20.810429 Å^3
• Polar Surface Area: 68.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-135 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H10BNO5

DETAILS

Sigma Aldrich - 701017

Application

• Reactant for slow-release cross-coupling reactions1MIDA boronates as stable boronic acid surrogates for classically challenging cross-couplingsSuzuki Cross-Coupling with MIDA Boronates
Packaging
1, 5 g in glass bottle