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

• ChemBase ID: 143208
• Molecular Formular: C13H16BNO4
• Molecular Mass: 261.08144
• Monoisotopic Mass: 261.1172384
• SMILES: B1(OC(=O)CN(CC(=O)O1)C)c1c(cccc1C)C
• Canonical SMILES: CN1CC(=O)OB(OC(=O)C1)c1c(C)cccc1C
• InChI: InChI=1S/C13H16BNO4/c1-9-5-4-6-10(2)13(9)14-18-11(16)7-15(3)8-12(17)19-14/h4-6H,7-8H2,1-3H3
• InChIKey: DFYUBULBBZGRLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-dimethylphenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
• IUPAC Traditional name: 2-(2,6-dimethylphenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
• Synonyms: 2,6-Dimethylphenylboronic acid MIDA ester; 2,6-二甲基苯硼酸甲基亚氨基二乙酸酯

Database IDs

• MDL Number: MFCD16618375
• PubChem SID: 162237429
• PubChem CID: 50896240

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.103373
• LogD (pH = 7.4): 3.1094222
• Log P: 3.1095
• Molar Refractivity: 65.8588 cm^3
• Polarizability: 27.36894 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217-222 °C

Safety Information

• German water hazard class: 3

Product Information

• Empirical Formula (Hill Notation): C13H16BNO4

DETAILS

Sigma Aldrich - 707872

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