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

• ChemBase ID: 143432
• Molecular Formular: C12H14BNO4
• Molecular Mass: 247.05486
• Monoisotopic Mass: 247.10158833
• SMILES: B1(OC(=O)CN(CC(=O)O1)C)c1cccc(c1)C
• Canonical SMILES: CN1CC(=O)OB(OC(=O)C1)c1cccc(c1)C
• InChI: InChI=1S/C12H14BNO4/c1-9-4-3-5-10(6-9)13-17-11(15)7-14(2)8-12(16)18-13/h3-6H,7-8H2,1-2H3
• InChIKey: SHGWEHYNVYHMLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-(3-methylphenyl)-1,3,6,2-dioxazaborocane-4,8-dione
• IUPAC Traditional name: 6-methyl-2-(3-methylphenyl)-1,3,6,2-dioxazaborocane-4,8-dione
• Synonyms: 3-(6-Methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)toluene; 3-Methylphenylboronic acid MIDA ester; m-Tolylboronic acid MIDA ester

Database IDs

• MDL Number: MFCD18252673
• PubChem SID: 162237651
• PubChem CID: 71310953

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.636211
• LogD (pH = 7.4): 2.642223
• Log P: 2.6423
• Molar Refractivity: 60.8176 cm^3
• Polarizability: 25.606497 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177-182 °C

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H14BNO4

DETAILS

Sigma Aldrich - 730335

Packaging
1, 5 g in glass bottle
Application
Suzuki Cross-Coupling with MIDA Boronates