6-methyl-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione

• ChemBase ID: 141445
• Molecular Formular: C13H14BNO4
• Molecular Mass: 259.06556
• Monoisotopic Mass: 259.10158833
• SMILES: B1(OC(=O)CN(CC(=O)O1)C)/C=C/c1ccccc1
• Canonical SMILES: CN1CC(=O)OB(OC(=O)C1)/C=C/c1ccccc1
• InChI: InChI=1S/C13H14BNO4/c1-15-9-12(16)18-14(19-13(17)10-15)8-7-11-5-3-2-4-6-11/h2-8H,9-10H2,1H3/b8-7+
• InChIKey: OFLDLTAQNBBGGU-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione
• IUPAC Traditional name: 6-methyl-2-[(E)-2-phenylethenyl]-1,3,6,2-dioxazaborocane-4,8-dione
• Synonyms: trans-2-Phenylvinylboronic acid MIDA ester; 反式-2-苯基乙烯基硼酸甲基亚氨基二乙酸酯

Database IDs

• CAS Number: 1152427-93-4
• MDL Number: MFCD11215254
• PubChem SID: 162235679
• PubChem CID: 71310633

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9015293
• LogD (pH = 7.4): 2.9103858
• Log P: 2.9105
• Molar Refractivity: 65.5529 cm^3
• Polarizability: 27.366543 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185-195 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C13H14BNO4

DETAILS

Sigma Aldrich - 699292

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