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

• ChemBase ID: 141514
• Molecular Formular: C11H11BBrNO4
• Molecular Mass: 311.92434
• Monoisotopic Mass: 310.99645024
• SMILES: B1(OC(=O)CN(CC(=O)O1)C)c1cccc(c1)Br
• Canonical SMILES: CN1CC(=O)OB(OC(=O)C1)c1cccc(c1)Br
• InChI: InChI=1S/C11H11BBrNO4/c1-14-6-10(15)17-12(18-11(16)7-14)8-3-2-4-9(13)5-8/h2-5H,6-7H2,1H3
• InChIKey: OTMWVBFJNBHZLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
• IUPAC Traditional name: 2-(3-bromophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
• Synonyms: 2-(3-Bromophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione; 3-Bromophenylboronic acid MIDA ester; 2-(3-溴苯基)-6-甲基-1,3,6,2-二氧氮杂硼烷-4,8-二酮; 3-溴苯基硼酸甲基亚氨基二乙酸酯

Database IDs

• CAS Number: 943552-25-8
• MDL Number: MFCD11215220
• PubChem SID: 162235748
• PubChem CID: 71310645

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9615452
• LogD (pH = 7.4): 2.9668322
• Log P: 2.9669
• Molar Refractivity: 63.3992 cm^3
• Polarizability: 26.73015 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 237-242 °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: 96%
• Empirical Formula (Hill Notation): C11H11BBrNO4

DETAILS

Sigma Aldrich - 698113

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