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

• ChemBase ID: 140447
• Molecular Formular: C11H11BBrNO4
• Molecular Mass: 311.92434
• Monoisotopic Mass: 310.99645024
• SMILES: B1(OC(=O)CN(CC(=O)O1)C)c1ccc(cc1)Br
• Canonical SMILES: CN1CC(=O)OB(OC(=O)C1)c1ccc(cc1)Br
• InChI: InChI=1S/C11H11BBrNO4/c1-14-6-10(15)17-12(18-11(16)7-14)8-2-4-9(13)5-3-8/h2-5H,6-7H2,1H3
• InChIKey: ZKMPNCNELZIKDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 943552-04-3
• MDL Number: MFCD11215230
• PubChem SID: 162234691
• PubChem CID: 44542259

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9613335
• LogD (pH = 7.4): 2.9668295
• Log P: 2.9669
• Molar Refractivity: 63.3992 cm^3
• Polarizability: 26.73005 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248-253 °C

Safety Information

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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H11BBrNO4

DETAILS

Sigma Aldrich - 698083

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