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

• ChemBase ID: 141612
• Molecular Formular: C11H12BNO5
• Molecular Mass: 249.02768
• Monoisotopic Mass: 249.08085289
• SMILES: B1(OC(=O)CN(CC(=O)O1)C)c1cccc(c1)O
• Canonical SMILES: CN1CC(=O)OB(OC(=O)C1)c1cccc(c1)O
• InChI: InChI=1S/C11H12BNO5/c1-13-6-10(15)17-12(18-11(16)7-13)8-3-2-4-9(14)5-8/h2-5,14H,6-7H2,1H3
• InChIKey: NZNGUMOTSLXTJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-hydroxyphenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
• IUPAC Traditional name: 2-(3-hydroxyphenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
• Synonyms: 2-(3-Hydroxyphenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione; 3-Hydroxyphenylboronic acid MIDA ester; 3-羟基苯硼酸甲基亚氨基二乙酸酯

Database IDs

• CAS Number: 1257724-90-5
• MDL Number: MFCD11215224
• PubChem SID: 162235846
• PubChem CID: 70938364

CALCULATED PROPERTIES

• Acid pKa: 8.835859
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8850034
• LogD (pH = 7.4): 1.8750373
• Log P: 1.8907
• Molar Refractivity: 57.7573 cm^3
• Polarizability: 24.486176 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204-209 °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, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H12BNO5

DETAILS

Sigma Aldrich - 698008

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