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

• ChemBase ID: 143205
• Molecular Formular: C21H32Br4O8
• Molecular Mass: 732.08998
• Monoisotopic Mass: 727.88306598
• SMILES: CC(C)(C(=O)OCC(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)COC(=O)C(Br)(C)C
• InChI: InChI=1S/C21H32Br4O8/c1-17(2,22)13(26)30-9-21(10-31-14(27)18(3,4)23,11-32-15(28)19(5,6)24)12-33-16(29)20(7,8)25/h9-12H2,1-8H3
• InChIKey: QEVWEWLNSORHNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-bromo-2-methylpropanoyl)oxy]-2,2-bis({[(2-bromo-2-methylpropanoyl)oxy]methyl})propyl 2-bromo-2-methylpropanoate
• IUPAC Traditional name: 3-[(2-bromo-2-methylpropanoyl)oxy]-2,2-bis({[(2-bromo-2-methylpropanoyl)oxy]methyl})propyl 2-bromo-2-methylpropanoate
• Synonyms: 4f-BiB; Tetrakis(2-bromoisobutyryloxymethyl)methane; Tetrafunctional initiator; Pentaerythritol tetrakis(2-bromoisobutyrate); 四官能引发剂; 季戊四醇四(2-溴异丁酸酯)

Database IDs

• CAS Number: 243991-62-0
• MDL Number: MFCD16621494
• PubChem SID: 162237426
• PubChem CID: 59789615

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.923392
• LogD (pH = 7.4): 5.923392
• Log P: 5.923392
• Molar Refractivity: 136.1093 cm^3
• Polarizability: 54.320587 Å^3
• Polar Surface Area: 105.2 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: 130-134 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-36/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C21H32Br4O8

DETAILS

Sigma Aldrich - 723193

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