3-[(2-bromo-2-methylpropanoyl)oxy]-2-{[(2-bromo-2-methylpropanoyl)oxy]methyl}-2-methylpropyl 2-bromo-2-methylpropanoate

• ChemBase ID: 143204
• Molecular Formular: C17H27Br3O6
• Molecular Mass: 567.10468
• Monoisotopic Mass: 563.93577458
• SMILES: CC(C)(C(=O)OCC(C)(COC(=O)C(C)(C)Br)COC(=O)C(C)(C)Br)Br
• Canonical SMILES: O=C(C(Br)(C)C)OCC(COC(=O)C(Br)(C)C)(COC(=O)C(Br)(C)C)C
• InChI: InChI=1S/C17H27Br3O6/c1-14(2,18)11(21)24-8-17(7,9-25-12(22)15(3,4)19)10-26-13(23)16(5,6)20/h8-10H2,1-7H3
• InChIKey: VLRDGSDXAISNJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-bromo-2-methylpropanoyl)oxy]-2-{[(2-bromo-2-methylpropanoyl)oxy]methyl}-2-methylpropyl 2-bromo-2-methylpropanoate
• IUPAC Traditional name: 3-[(2-bromo-2-methylpropanoyl)oxy]-2-{[(2-bromo-2-methylpropanoyl)oxy]methyl}-2-methylpropyl 2-bromo-2-methylpropanoate
• Synonyms: 3f-BiB; Trifunctional initiator; 1,1,1-Tris(2-bromoisobutyryloxymethyl)ethane; 三官能引发剂; 1,1,1-三(2-溴异丁酰氧甲基)乙烷

Database IDs

• CAS Number: 648898-32-2
• MDL Number: MFCD16621493
• PubChem SID: 162237425
• PubChem CID: 58488766

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.0386686
• LogD (pH = 7.4): 5.0386686
• Log P: 5.0386686
• Molar Refractivity: 108.2392 cm^3
• Polarizability: 43.134674 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: powder
• Melting Point: 54-60 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: nwg
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C17H27Br3O6

DETAILS

Sigma Aldrich - 723185

Application
Atom Transfer Radical Polymerization (ATRP) initiator for the creation of trifunctional polymers.1,2,3Polymerization will occur at three sites creating a three-arm star polymer.
Packaging
1, 5 g in glass bottle
Protocols & Applications
ATRP for Everyone: Ligands and Initiators for the Clean Synthesis of Functional Polymers
ATRP: Complete Tools for the Synthesis of Well-Defined Functionalized Polymers