6-methyl-2-phenyl-1,3,6,2-dioxazaborocane-4,8-dione

• ChemBase ID: 141142
• Molecular Formular: C11H12BNO4
• Molecular Mass: 233.02828
• Monoisotopic Mass: 233.08593827
• SMILES: B1(OC(=O)CN(CC(=O)O1)C)c1ccccc1
• Canonical SMILES: CN1CC(=O)OB(OC(=O)C1)c1ccccc1
• InChI: InChI=1S/C11H12BNO4/c1-13-7-10(14)16-12(17-11(15)8-13)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
• InChIKey: AISHCGVNWMRLOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-phenyl-1,3,6,2-dioxazaborocane-4,8-dione
• IUPAC Traditional name: 6-methyl-2-phenyl-1,3,6,2-dioxazaborocane-4,8-dione
• Synonyms: 6-Methyl-2-phenyl-1,3,6,2-dioxazaborocane-4,8-dione; Phenylboronic acid MIDA ester; 苯硼酸甲基亚氨基二乙酸酯

Database IDs

• CAS Number: 109737-57-7
• MDL Number: MFCD11215250
• PubChem SID: 162235377
• PubChem CID: 13600893

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.169238
• LogD (pH = 7.4): 2.1750257
• Log P: 2.1751
• Molar Refractivity: 55.7764 cm^3
• Polarizability: 23.84607 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166-170 °C

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C11H12BNO4

DETAILS

Sigma Aldrich - 698032

Application
Excludes solvent of crystallization. May containup to 10 wt. % DMSO.
Suzuki Cross-Coupling with MIDA Boronates
Packaging
1, 5, 25 g in glass bottle