2-[2-(bromomethyl)phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

• ChemBase ID: 143090
• Molecular Formular: C12H13BBrNO4
• Molecular Mass: 325.95092
• Monoisotopic Mass: 325.0121003
• SMILES: B1(OC(=O)CN(CC(=O)O1)C)c1ccccc1CBr
• Canonical SMILES: BrCc1ccccc1B1OC(=O)CN(CC(=O)O1)C
• InChI: InChI=1S/C12H13BBrNO4/c1-15-7-11(16)18-13(19-12(17)8-15)10-5-3-2-4-9(10)6-14/h2-5H,6-8H2,1H3
• InChIKey: GUOSLMTXTQNEPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(bromomethyl)phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
• IUPAC Traditional name: 2-[2-(bromomethyl)phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
• Synonyms: 2-Bromomethylphenylboronic acid MIDA ester; 2-溴甲基苯硼酸甲基亚氨基二乙酸酯

Database IDs

• CAS Number: 1257740-52-5
• MDL Number: MFCD16621461
• PubChem SID: 162237313
• PubChem CID: 71310870

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.844238
• LogD (pH = 7.4): 2.8497295
• Log P: 2.8498
• Molar Refractivity: 68.6268 cm^3
• Polarizability: 28.45087 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196-202 °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

Product Information

• Empirical Formula (Hill Notation): C12H13BBrNO4

DETAILS

Sigma Aldrich - 719455

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