ethyl 2-bromo-2-phenylacetate

• ChemBase ID: 90375
• Molecular Formular: C10H11BrO2
• Molecular Mass: 243.09714
• Monoisotopic Mass: 241.99424159
• SMILES: O=C(C(c1ccccc1)Br)OCC
• Canonical SMILES: CCOC(=O)C(c1ccccc1)Br
• InChI: InChI=1S/C10H11BrO2/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3
• InChIKey: BKTKLDMYHTUESO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-bromo-2-phenylacetate
• IUPAC Traditional name: ethyl 2-bromo-2-phenylacetate
• Synonyms: 2-Bromo-2-phenylacetic Acid Ethyl Ester; DL-α-Bromophenylacetic Acid Ethyl Ester; Ethyl (±)-α-Bromobenzeneacetate; Ethyl (±)-α-Bromophenylacetate; Ethyl 2-Bromo-2-phenylacetate; Ethyl 2-Bromophenylacetate; Ethyl Bromophenylacetate; Ethyl α-Bromo-α-phenylacetate; Ethyl α-Bromobenzeneacetate; Ethyl α-Bromophenylacetate; NSC 38807; α-Bromophenylacetic Acid Ethyl Ester; α-Bromobenzeneacetic Acid Ethyl Ester; Bromo(phenyl)acetic acid ethyl ester; Ethyl 2-bromo-2-phenylethanoate; Ethyl bromo(phenyl)acetate; Ethyl α-bromophenylacetate; ETHYL α-BROMOPHENYLACETATE; alpha-Bromophenylacetic acid ethyl ester; Ethyl alpha-bromophenylacetate; α-溴苯乙酸乙酯; α-溴苯基乙酸乙酯

Database IDs

• CAS Number: 2882-19-1
• EC Number: 220-735-2
• MDL Number: MFCD00013536
• PubChem SID: 162077188; 24879372
• PubChem CID: 97780

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9386249
• LogD (pH = 7.4): 2.9386249
• Log P: 2.9386249
• Molar Refractivity: 54.256 cm^3
• Polarizability: 21.18315 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 164°C/30mm; 164°C/30mm; 89-92 °C/0.9 mmHg(lit.)
• Flash Point: >110°C; >110°C(230°F); 110 °C; 230 °F
• Density: 1.389; 1.389 g/mL at 25 °C(lit.); 1.3893
• Refractive Index: 1.5401; n20/D >1.5390(lit.)

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Light Sensitive/Moisture Sensitive/Store under Argon
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: 97%
• Linear Formula: C6H5CHBrCOOCH2CH3

DETAILS

MP Biomedicals - 05214661

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 554065

Packaging
25, 100 g in glass bottle

Toronto Research Chemicals - B680150

α-Bromobenzeneacetic Acid Ethyl Ester is used as an alkyl halide initiator in controlled/living radical polymerization of styrene and methyl methacrylate.

REFERENCES

• Kanazawa, A. et al.: Macromolecules, 44, 1927 (2011)
• Kanazawa, A. et al.: Polymer Prep., 52, 558 (2011)