2-[(2-bromo-2-methylpropanoyl)oxy]ethyl 2-bromo-2-methylpropanoate

• ChemBase ID: 143165
• Molecular Formular: C10H16Br2O4
• Molecular Mass: 360.03964
• Monoisotopic Mass: 357.94153299
• SMILES: CC(C)(C(=O)OCCOC(=O)C(C)(C)Br)Br
• Canonical SMILES: O=C(C(Br)(C)C)OCCOC(=O)C(Br)(C)C
• InChI: InChI=1S/C10H16Br2O4/c1-9(2,11)7(13)15-5-6-16-8(14)10(3,4)12/h5-6H2,1-4H3
• InChIKey: ZPBJLEZUJMQIHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-bromo-2-methylpropanoyl)oxy]ethyl 2-bromo-2-methylpropanoate
• IUPAC Traditional name: 2-[(2-bromo-2-methylpropanoyl)oxy]ethyl 2-bromo-2-methylpropanoate
• Synonyms: 2f-BiB; 1,2-Bis(2′-bromoisobutyryloxy)ethane; Difunctional initiator; Ethylene bis(2-bromoisobutyrate); 1,2-双(2′-溴代异丁酰氧基)乙烷; 双官能引发剂; 二溴代异丁酸乙二醇酯

Database IDs

• CAS Number: 248603-11-4
• MDL Number: MFCD16621492
• PubChem SID: 162237386
• PubChem CID: 22733676

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1223102
• LogD (pH = 7.4): 3.1223102
• Log P: 3.1223102
• Molar Refractivity: 66.7444 cm^3
• Polarizability: 26.608044 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-49 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22-41
• Safety Statements: 26
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H16Br2O4

DETAILS

Sigma Aldrich - 723177

Application
Atom Transfer Radical Polymerization (ATRP) initiator for the creation of difunctional polymers.1,2,3Polymerization will occur at two sites creating a polymer with ester functionality at the center.
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