2,6-dimethyl-1,3,6,2-dioxazaborocane-4,8-dione

• ChemBase ID: 141634
• Molecular Formular: C6H10BNO4
• Molecular Mass: 170.9589
• Monoisotopic Mass: 171.07028821
• SMILES: B1(OC(=O)CN(CC(=O)O1)C)C
• Canonical SMILES: CN1CC(=O)OB(OC(=O)C1)C
• InChI: InChI=1S/C6H10BNO4/c1-7-11-5(9)3-8(2)4-6(10)12-7/h3-4H2,1-2H3
• InChIKey: VXMLSGMSTPGVIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-1,3,6,2-dioxazaborocane-4,8-dione
• IUPAC Traditional name: 2,6-dimethyl-1,3,6,2-dioxazaborocane-4,8-dione
• Synonyms: MIDA boronates; Methylboronic acid MIDA ester; MIDA 硼酸酯; 甲基硼酸 MIDA 酯

Database IDs

• CAS Number: 1104637-40-2
• MDL Number: MFCD11215248
• PubChem SID: 162235868
• PubChem CID: 67516783

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.27972758
• LogD (pH = 7.4): 0.2894743
• Log P: 0.2896
• Molar Refractivity: 36.2478 cm^3
• Polarizability: 16.177296 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 255-261 °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): C6H10BNO4

DETAILS

Sigma Aldrich - 700657

Packaging
1, 5 g in glass bottle
Application
Representative Applications of MIDA boronates