methyl 2-bromo-2-methylpropanoate

• ChemBase ID: 152014
• Molecular Formular: C5H9BrO2
• Molecular Mass: 181.02776
• Monoisotopic Mass: 179.97859153
• SMILES: CC(C)(C(=O)OC)Br
• Canonical SMILES: COC(=O)C(Br)(C)C
• InChI: InChI=1S/C5H9BrO2/c1-5(2,6)4(7)8-3/h1-3H3
• InChIKey: PQUSVJVVRXWKDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-bromo-2-methylpropanoate
• IUPAC Traditional name: methyl 2-bromo-2-methylpropanoate
• Synonyms: methyl 2-bromo-2-methylpropanoate; Methyl 2-bromo-2-methylpropionate; Methyl α-bromoisobutyrate; 2-溴-2-甲基丙酸甲酯; α-溴异丁酸甲酯

Database IDs

• CAS Number: 23426-63-3
• EC Number: 245-657-6
• MDL Number: MFCD00017854
• Beilstein Number: 1209484
• PubChem SID: 162246160; 24850486
• PubChem CID: 90097

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6469176
• LogD (pH = 7.4): 1.6469176
• Log P: 1.6469176
• Molar Refractivity: 34.3567 cm^3
• Polarizability: 13.640794 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 120.2 °F; 49 °C
• Density: 1.399 g/mL at 20 °C(lit.)
• Hydrophobicity(logP): 1.273

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 2929
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 10-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2929 6.1/PG 2

Product Information

• Purity: ≥99.0% (GC); 95%
• Linear Formula: (CH3)2CBrCOOCH3

DETAILS

Sigma Aldrich - 17457

Application
Atom Transfer Radical Polymerization (ATRP) initiator that will generate a polymer with a methyl end group
Packaging
100 mL in glass bottle