ethyl 2,3-dibromopropanoate

• ChemBase ID: 123416
• Molecular Formular: C5H8Br2O2
• Molecular Mass: 259.92382
• Monoisotopic Mass: 257.8891035
• SMILES: C(=O)(C(Br)CBr)OCC
• Canonical SMILES: CCOC(=O)C(CBr)Br
• InChI: InChI=1S/C5H8Br2O2/c1-2-9-5(8)4(7)3-6/h4H,2-3H2,1H3
• InChIKey: OENICUBCLXKLJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,3-dibromopropanoate
• IUPAC Traditional name: ethyl 2,3-dibromopropanoate
• Synonyms: Ethyl 2,3-dibromopropionate; ethyl 2,3-dibromopropanoate; 2,3-Dibromopropionic acid ethyl ester; Ethyl 2,3-Dibromopropionate; 2,3-二溴丙酸乙酯

Database IDs

• CAS Number: 3674-13-3
• EC Number: 222-941-8
• MDL Number: MFCD00000212
• Beilstein Number: 636046
• PubChem SID: 162217769; 24894466; 24861098
• PubChem CID: 97945

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0641367
• LogD (pH = 7.4): 2.0641367
• Log P: 2.0641367
• Molar Refractivity: 41.9702 cm^3
• Polarizability: 16.744013 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 211-214 °C/746 mmHg(lit.); 212-214°C
• Flash Point: 195.8 °F; 90°C(194°F); 91 °C
• Density: 1.788 g/mL at 25 °C(lit.); 1.789
• Refractive Index: 1.5 00; n20/D 1.5(lit.)

Safety Information

• RTECS: UA2458382
• European Hazard Symbols: Toxic (T)
• UN Number: 2922; UN2922
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 22-24-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301 + H311-H314; H301-H311-H314-H318-H227
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A; P280-P301 + P310-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 2922 8/PG 2

Product Information

• Purity: ≥95.0% (GC); 97%
• Grade: purum
• Linear Formula: CH2BrCHBrCOOC2H5

DETAILS

Sigma Aldrich - E22805

Packaging
100 g in glass bottle