dodecyl 2-bromo-2-methylpropanoate

• ChemBase ID: 143186
• Molecular Formular: C16H31BrO2
• Molecular Mass: 335.32014
• Monoisotopic Mass: 334.15074223
• SMILES: CCCCCCCCCCCCOC(=O)C(C)(C)Br
• Canonical SMILES: CCCCCCCCCCCCOC(=O)C(Br)(C)C
• InChI: InChI=1S/C16H31BrO2/c1-4-5-6-7-8-9-10-11-12-13-14-19-15(18)16(2,3)17/h4-14H2,1-3H3
• InChIKey: TUPZPNIRCIQNLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dodecyl 2-bromo-2-methylpropanoate
• IUPAC Traditional name: dodecyl 2-bromo-2-methylpropanoate
• Synonyms: Dodecyl initiator; Dodecyl 2-bromoisobutyrate; 十二烷基引发剂; 2-溴代异丁酸十二酯

Database IDs

• CAS Number: 934001-46-4
• MDL Number: MFCD16621497
• PubChem SID: 162237407
• PubChem CID: 22015114

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.5273657
• LogD (pH = 7.4): 6.5273657
• Log P: 6.5273657
• Molar Refractivity: 85.0383 cm^3
• Polarizability: 33.58828 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.058 g/mL at 25 °C
• Refractive Index: n20/D 1.455

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Empirical Formula (Hill Notation): C16H31BrO2

DETAILS

Sigma Aldrich - 723223

Application
Atom Transfer Radical Polymerization (ATRP) initiator for the creation of dodecyl functionalized telechelic polymers.1,2,3
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