methyl 3-bromo-2-oxopropanoate

• ChemBase ID: 64280
• Molecular Formular: C4H5BrO3
• Molecular Mass: 180.9847
• Monoisotopic Mass: 179.94220602
• SMILES: C(=O)(C(=O)OC)CBr
• Canonical SMILES: BrCC(=O)C(=O)OC
• InChI: InChI=1S/C4H5BrO3/c1-8-4(7)3(6)2-5/h2H2,1H3
• InChIKey: MQONVZMIFQQQHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-bromo-2-oxopropanoate
• IUPAC Traditional name: methyl 3-bromo-2-oxopropanoate
• Synonyms: Methyl bromopyruvate; Methyl bromopyruvate; Methyl 3-bromopyruvate; Methyl 3-bromo-2-oxopropanoate; 溴代丙酮酸甲酯

Database IDs

• CAS Number: 7425-63-0
• MDL Number: MFCD01862963
• Beilstein Number: 1754888
• PubChem SID: 162030019; 24850105
• PubChem CID: 352524

CALCULATED PROPERTIES

• Acid pKa: 14.958558
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1679404
• LogD (pH = 7.4): 1.1679404
• Log P: 1.1679404
• Molar Refractivity: 30.4955 cm^3
• Polarizability: 12.101354 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 125 °C; 125°C; 257 °F
• Density: 1.7; 1.70 g/mL at 20 °C(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Moisture Sensitive/Store under Argon/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: 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: ≥95.0% (T); 90%; 95+%; 97%
• Grade: technical
• Linear Formula: BrCH2COCOOCH3

DETAILS

Sigma Aldrich - 16491

Packaging
5, 25 mL in glass bottle