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

• ChemBase ID: 141408
• Molecular Formular: C13H14BNO4
• Molecular Mass: 259.06556
• Monoisotopic Mass: 259.10158833
• SMILES: B1(OC(=O)CN(CC(=O)O1)C)c1ccc(cc1)C=C
• Canonical SMILES: C=Cc1ccc(cc1)B1OC(=O)CN(CC(=O)O1)C
• InChI: InChI=1S/C13H14BNO4/c1-3-10-4-6-11(7-5-10)14-18-12(16)8-15(2)9-13(17)19-14/h3-7H,1,8-9H2,2H3
• InChIKey: RMGMSNLWDRCFFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethenylphenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
• IUPAC Traditional name: 2-(4-ethenylphenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
• Synonyms: 6-Methyl-2-(4-vinylphenyl)-1,3,6,2-dioxazaborocane-4,8-dione; 4-Vinylphenylboronic acid MIDA ester; 6-甲基-2-(4-乙烯基苯基)-1,3,6,2-二氧氮杂硼烷-4,8-二酮; 4-乙烯基苯硼酸甲基亚氨基二乙酸酯

Database IDs

• CAS Number: 1257648-79-5
• MDL Number: MFCD11215238
• PubChem SID: 162235642
• PubChem CID: 71310628

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0657535
• LogD (pH = 7.4): 3.0715258
• Log P: 3.0716
• Molar Refractivity: 65.4627 cm^3
• Polarizability: 27.346476 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198-204 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 701890

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