2-hydroxyethyl 2-bromo-2-methylpropanoate

• ChemBase ID: 143163
• Molecular Formular: C6H11BrO3
• Molecular Mass: 211.05374
• Monoisotopic Mass: 209.98915621
• SMILES: CC(C)(C(=O)OCCO)Br
• Canonical SMILES: OCCOC(=O)C(Br)(C)C
• InChI: InChI=1S/C6H11BrO3/c1-6(2,7)5(9)10-4-3-8/h8H,3-4H2,1-2H3
• InChIKey: MHXMVFDLNGKBSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxyethyl 2-bromo-2-methylpropanoate
• IUPAC Traditional name: 2-hydroxyethyl 2-bromo-2-methylpropanoate
• Synonyms: HEBIB; HO-BriBu; ATRP hydroxy initiator; 2-Hydroxyethyl 2-bromoisobutyrate; ATRP 羟基引发剂; 异溴丁酸羟乙酯

Database IDs

• CAS Number: 189324-13-8
• MDL Number: MFCD16621490
• PubChem SID: 162237384
• PubChem CID: 11481256

CALCULATED PROPERTIES

• Acid pKa: 15.096479
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.95681554
• LogD (pH = 7.4): 0.95681554
• Log P: 0.95681554
• Molar Refractivity: 40.649 cm^3
• Polarizability: 16.155487 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.456 g/mL at 25 °C
• Refractive Index: n20/D 1.476

Safety Information

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

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C6H11BrO3

DETAILS

Sigma Aldrich - 723150

Application
Atom Transfer Radical Polymerization (ATRP) initiator for the creation of hydroxy functionalized telechelic polymers.1,2,3 Can be used to modify carboxylate- or isocyanate- modified surfaces, particles or biomolecules.
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