tert-butyl 2-bromo-2-methylpropanoate

• ChemBase ID: 79303
• Molecular Formular: C8H15BrO2
• Molecular Mass: 223.1075
• Monoisotopic Mass: 222.02554172
• SMILES: O(C(=O)C(Br)(C)C)C(C)(C)C
• Canonical SMILES: O=C(C(Br)(C)C)OC(C)(C)C
• InChI: InChI=1S/C8H15BrO2/c1-7(2,3)11-6(10)8(4,5)9/h1-5H3
• InChIKey: IGVNJALYNQVQIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-bromo-2-methylpropanoate
• IUPAC Traditional name: tert-butyl 2-bromo-2-methylpropanoate
• Synonyms: tert-Butyl 2-bromoisobutyrate; tert-Butyl 2-bromo-2-methylpropanoate; 2-Bromoisobutyric acid tert-butyl ester; tert-Butyl 2-methyl-2-propionate; tert-Butyl 2-bromoisobutyrate; tert-Butyl 2-bromo-2-methylpropionate; tert-Butyl α-bromoisobutyrate; 2-溴异丁酸叔丁酯; 2-溴-2-甲基丙酸叔丁酯; α-溴异丁酸叔丁酯

Database IDs

• CAS Number: 23877-12-5
• EC Number: 245-924-7
• MDL Number: MFCD00051908
• Beilstein Number: 1905654
• PubChem SID: 24850484; 162044066
• PubChem CID: 90290

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7008772
• LogD (pH = 7.4): 2.7008772
• Log P: 2.7008772
• Molar Refractivity: 48.1623 cm^3
• Polarizability: 19.02437 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 35-37°C/1mm
• Density: 1.180; 1.196 g/mL at 20 °C(lit.)
• Refractive Index: 1.4360; n20/D 1.436

Safety Information

• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36/37/38; 37/38-41
• Safety Statements: 26; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H318-H315-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.0%; 97%; 98%
• Linear Formula: (CH3)2CBrCOOC(CH3)3

DETAILS

Sigma Aldrich - 17455

Application
Atom Transfer Radical Polymerization (ATRP) initiator with a tert-butyl leaving group.
Packaging
100, 500 mL in glass bottle