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

• ChemBase ID: 143185
• 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/c1-10(11-6-4-3-5-7-11)14-18-12(16)8-15(2)9-13(17)19-14/h3-7H,1,8-9H2,2H3
• InChIKey: LDAWJVVAQPYNSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1257651-50-5
• MDL Number: MFCD15144795
• PubChem SID: 162237406
• PubChem CID: 71310892

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.065515
• LogD (pH = 7.4): 2.0728064
• Log P: 2.0729
• Molar Refractivity: 65.3741 cm^3
• Polarizability: 27.362522 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186-190 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H14BNO4

DETAILS

Sigma Aldrich - 710024

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