octadecyl 2-bromo-2-methylpropanoate

• ChemBase ID: 143187
• Molecular Formular: C22H43BrO2
• Molecular Mass: 419.47962
• Monoisotopic Mass: 418.24464262
• SMILES: CCCCCCCCCCCCCCCCCCOC(=O)C(C)(C)Br
• Canonical SMILES: CCCCCCCCCCCCCCCCCCOC(=O)C(Br)(C)C
• InChI: InChI=1S/C22H43BrO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-21(24)22(2,3)23/h4-20H2,1-3H3
• InChIKey: RBOQJHMBYJZWJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octadecyl 2-bromo-2-methylpropanoate
• IUPAC Traditional name: octadecyl 2-bromo-2-methylpropanoate
• Synonyms: Stearyl initiator; Octadecyl 2-bromoisobutyrate; 硬脂基引发剂; 十八烷基2-溴代异丁酸酯

Database IDs

• CAS Number: 474303-15-6
• MDL Number: MFCD16621498
• PubChem SID: 162237408
• PubChem CID: 71310893

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 9.1947775
• LogD (pH = 7.4): 9.1947775
• Log P: 9.1947775
• Molar Refractivity: 112.6443 cm^3
• Polarizability: 44.590168 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 0.998 g/mL at 25 °C
• Refractive Index: n20/D 1.460

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: 95%
• Empirical Formula (Hill Notation): C22H43BrO2

DETAILS

Sigma Aldrich - 723231

Application
Atom Transfer Radical Polymerization (ATRP) initiator for the creation of stearyl 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