4-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzaldehyde

• ChemBase ID: 141525
• Molecular Formular: C12H12BNO5
• Molecular Mass: 261.03838
• Monoisotopic Mass: 261.08085289
• SMILES: B1(OC(=O)CN(CC(=O)O1)C)c1ccc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(cc1)B1OC(=O)CN(CC(=O)O1)C
• InChI: InChI=1S/C12H12BNO5/c1-14-6-11(16)18-13(19-12(17)7-14)10-4-2-9(8-15)3-5-10/h2-5,8H,6-7H2,1H3
• InChIKey: ATAFRFKGTAHILE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzaldehyde
• IUPAC Traditional name: 4-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzaldehyde
• Synonyms: 4-Formylphenylboronic acid methyliminoacetic acid anhydride; 4-Formylphenylboronic acid MIDA ester; 4-甲酰苯基硼酸甲基亚氨基乙酸酐; 4-甲酰苯基硼酸甲基亚氨基二乙酸酯

Database IDs

• MDL Number: MFCD11215233
• PubChem SID: 162235759
• PubChem CID: 71310647

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8495473
• LogD (pH = 7.4): 1.8505868
• Log P: 1.8506
• Molar Refractivity: 62.3604 cm^3
• Polarizability: 25.771711 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242-248 °C

Safety Information

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

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C12H12BNO5

DETAILS

Sigma Aldrich - 697494

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