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

• ChemBase ID: 141632
• Molecular Formular: C12H12BNO5
• Molecular Mass: 261.03838
• Monoisotopic Mass: 261.08085289
• SMILES: B1(OC(=O)CN(CC(=O)O1)C)c1cccc(c1)C=O
• Canonical SMILES: O=Cc1cccc(c1)B1OC(=O)CN(CC(=O)O1)C
• InChI: InChI=1S/C12H12BNO5/c1-14-6-11(16)18-13(19-12(17)7-14)10-4-2-3-9(5-10)8-15/h2-5,8H,6-7H2,1H3
• InChIKey: XEUKQFIKPZSUTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzaldehyde
• IUPAC Traditional name: 3-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzaldehyde
• Synonyms: 3-(6-Methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzaldehyde; 3-Formylphenylboronic acid MIDA ester; 3-(6-甲基-4,8-二氧代-1,3,6,2-二噁唑硼烷-2-基)苯甲醛; 3-甲酰苯基硼酸甲基亚氨基二乙酸酯

Database IDs

• CAS Number: 1257642-72-0
• MDL Number: MFCD11215223
• PubChem SID: 162235866
• PubChem CID: 53360921

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8496107
• LogD (pH = 7.4): 1.8505875
• Log P: 1.8506
• Molar Refractivity: 62.3604 cm^3
• Polarizability: 25.770906 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178-183 °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): C12H12BNO5

DETAILS

Sigma Aldrich - 700932

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