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

• ChemBase ID: 141513
• Molecular Formular: C11H11BINO4
• Molecular Mass: 358.92481
• Monoisotopic Mass: 358.98258624
• SMILES: B1(OC(=O)CN(CC(=O)O1)C)c1ccc(cc1)I
• Canonical SMILES: CN1CC(=O)OB(OC(=O)C1)c1ccc(cc1)I
• InChI: InChI=1S/C11H11BINO4/c1-14-6-10(15)17-12(18-11(16)7-14)8-2-4-9(13)5-3-8/h2-5H,6-7H2,1H3
• InChIKey: KIKNJEGAWBNFLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-iodophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
• IUPAC Traditional name: 2-(4-iodophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
• Synonyms: 2-(4-Iodophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione; 4-Iodophenylboronic acid MIDA ester; 2-(4-碘苯基)-6-甲基-1,3,6,2-二氧氮杂硼烷-4,8-二酮; 4-碘苯硼酸 MIDA 酯

Database IDs

• CAS Number: 1257649-56-1
• MDL Number: MFCD11215234
• PubChem SID: 162235747
• PubChem CID: 71310644

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1601164
• LogD (pH = 7.4): 3.1656291
• Log P: 3.1657
• Molar Refractivity: 69.1389 cm^3
• Polarizability: 29.082417 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213-217 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H11BINO4

DETAILS

Sigma Aldrich - 698121

Application
Purity excludes solvent of crystallization. May contain up to 10 wt. % DMSO
Suzuki Cross-Coupling with MIDA Boronates
Packaging
1, 5 g in glass bottle