ethyl 3-bromo-2-oxopropanoate

• ChemBase ID: 64210
• Molecular Formular: C5H7BrO3
• Molecular Mass: 195.01128
• Monoisotopic Mass: 193.95785608
• SMILES: C(=O)(C(=O)OCC)CBr
• Canonical SMILES: CCOC(=O)C(=O)CBr
• InChI: InChI=1S/C5H7BrO3/c1-2-9-5(8)4(7)3-6/h2-3H2,1H3
• InChIKey: VICYTAYPKBLQFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-bromo-2-oxopropanoate
• IUPAC Traditional name: ethyl 3-bromo-2-oxopropanoate
• Synonyms: Ethyl bromopyruvate; Ethyl 3-bromopyruvate; Ethyl 3-bromo-2-oxopropanoate, tech; Ethyl bromopyruvate; Bromopyruvic acid ethyl ester; Ethyl 3-bromopyruvate; Ethyl 3-bromo-2-oxopropanoate; 溴代丙酮酸乙酯; 3-溴丙酮酸乙酯

Database IDs

• CAS Number: 70-23-5
• EC Number: 200-729-6
• MDL Number: MFCD00000204
• Beilstein Number: 1760158
• PubChem SID: 162029949; 24850106; 24894412
• PubChem CID: 66144

CALCULATED PROPERTIES

• Acid pKa: 14.948054
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5247483
• LogD (pH = 7.4): 1.5247483
• Log P: 1.5247483
• Molar Refractivity: 35.2441 cm^3
• Polarizability: 13.860195 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 98°C; 98-100 °C/10 mmHg(lit.); 98-100°C; 98-100°C/10mm; 98-100°C/10mm
• Flash Point: 210.2 °F; 98°C(208°F); 99 °C; 99°C
• Density: 1.412 g/ml; 1.554; 1.554 g/mL at 25 °C(lit.); 1.555
• Refractive Index: 1.469; 1.4690; n20/D 1.469(lit.); n20/D 1.470

Safety Information

• Storage Condition: Store at 2-8°C
• Storage Warning: Corrosive/Light Sensitive/Keep Cold; IRRITANT, CORROSIVE
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34; 36/37/38
• Safety Statements: 20-26-36/37/39-45; 26-36
• TSCA Listed: false; 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H314-H318; H315-H319-H335
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥85% (GC); 90%; 95+%; tech. 90%
• Grade: technical; technical grade
• Linear Formula: BrCH2COCOOC2H5

DETAILS

MP Biomedicals - 05220937

MP Biomedicals Rare Chemical collection

Sigma Aldrich - E14578

Application
Employed in a synthesis of thioxothiazolidines from primary amines and carbon disulfide.1
Packaging
5, 25, 100 g in glass bottle