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

• ChemBase ID: 302510
• Molecular Formular: C11H15BBrNO2
• Molecular Mass: 283.9573
• Monoisotopic Mass: 283.03792113
• SMILES: B1(OCCN(CCO1)C)c1ccc(cc1)Br
• Canonical SMILES: CN1CCOB(OCC1)c1ccc(cc1)Br
• InChI: InChI=1S/C11H15BBrNO2/c1-14-6-8-15-12(16-9-7-14)10-2-4-11(13)5-3-10/h2-5H,6-9H2,1H3
• InChIKey: OSYBCIKXYVRFGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)-6-methyl-1,3,6,2-dioxazaborocane
• IUPAC Traditional name: 2-(4-bromophenyl)-6-methyl-1,3,6,2-dioxazaborocane
• Synonyms: 4-Bromobenzeneboronic acid N-methyldiethanolamine ester; 4-溴苯硼酸N-甲基二乙醇胺酯

Database IDs

• CAS Number: 133468-58-3
• MDL Number: MFCD02093957
• Beilstein Number: 3320262

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.819039
• LogD (pH = 7.4): 3.4031315
• Log P: 3.6887
• Molar Refractivity: 63.241 cm^3
• Polarizability: 26.426756 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146-149°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 98%

REFERENCES

• Protected boronic acid derivative enabling selective reaction of the bromo substituent with organometallic (e.g. lithium) derivatives: J. Org. Chem., 54, 4734 (1989).