3-{3-[(2-bromo-2-methylpropanoyl)oxy]-2,2-bis({[(2-bromo-2-methylpropanoyl)oxy]methyl})propoxy}-2,2-bis({[(2-bromo-2-methylpropanoyl)oxy]methyl})propyl 2-bromo-2-methylpropanoate

• ChemBase ID: 143206
• Molecular Formular: C34H52Br6O13
• Molecular Mass: 1148.19288
• Monoisotopic Mass: 1141.85081372
• SMILES: CC(C)(C(=O)OCC(COCC(COC(=O)C(C)(C)Br)(COC(=O)C(C)(C)Br)COC(=O)C(C)(C)Br)(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)COCC(COC(=O)C(Br)(C)C)(COC(=O)C(Br)(C)C)COC(=O)C(Br)(C)C
• InChI: InChI=1S/C34H52Br6O13/c1-27(2,35)21(41)48-15-33(16-49-22(42)28(3,4)36,17-50-23(43)29(5,6)37)13-47-14-34(18-51-24(44)30(7,8)38,19-52-25(45)31(9,10)39)20-53-26(46)32(11,12)40/h13-20H2,1-12H3
• InChIKey: QZIIQQIGYHRTNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[(2-bromo-2-methylpropanoyl)oxy]-2,2-bis({[(2-bromo-2-methylpropanoyl)oxy]methyl})propoxy}-2,2-bis({[(2-bromo-2-methylpropanoyl)oxy]methyl})propyl 2-bromo-2-methylpropanoate
• IUPAC Traditional name: 3-{3-[(2-bromo-2-methylpropanoyl)oxy]-2,2-bis({[(2-bromo-2-methylpropanoyl)oxy]methyl})propoxy}-2,2-bis({[(2-bromo-2-methylpropanoyl)oxy]methyl})propyl 2-bromo-2-methylpropanoate
• Synonyms: 6f-BiB; Hexafunctional 2-bromoisobutyrate; Hexafunctional initiator; Dipentaerythritol hexakis(2-bromoisobutyrate); 六官能2-溴代异丁酸酯; 六官能引发剂; 二季戊四醇六(2-溴代异丁酸酯)

Database IDs

• CAS Number: 840507-47-3
• MDL Number: MFCD16621495
• PubChem SID: 162237427
• PubChem CID: 59789614

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 8.677498
• LogD (pH = 7.4): 8.677498
• Log P: 8.677498
• Molar Refractivity: 216.5177 cm^3
• Polarizability: 86.38906 Å^3
• Polar Surface Area: 167.03 Å^2
• Rotatable Bonds: 28
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 124-134 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Empirical Formula (Hill Notation): C34H52Br6O13

DETAILS

Sigma Aldrich - 723207

Application
Atom Transfer Radical Polymerization (ATRP) initiator for the creation of hexafunctional polymers.1,2,3Polymerization will occur at six sites creating a six-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