ethyl 2-bromopropanoate

• ChemBase ID: 69444
• Molecular Formular: C5H9BrO2
• Molecular Mass: 181.02776
• Monoisotopic Mass: 179.97859153
• SMILES: C(=O)(C(C)Br)OCC
• Canonical SMILES: CCOC(=O)C(Br)C
• InChI: InChI=1S/C5H9BrO2/c1-3-8-5(7)4(2)6/h4H,3H2,1-2H3
• InChIKey: ARFLASKVLJTEJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-bromopropanoate
• IUPAC Traditional name: ethyl a-bromopropionate
• Synonyms: Ethyl 2-bromopropionate; ETHYL α-BROMOPROPIONATE; Ethyl 2-bromopropionate; Ethyl 2-bromopropanoate; 2-Bromopropionic acid ethyl ester; Ethyl 2-bromopropionate; 2-溴丙酸乙酯

Database IDs

• CAS Number: 535-11-5
• EC Number: 208-609-5
• MDL Number: MFCD00000144
• Beilstein Number: 773920
• Merck Index: 143772
• PubChem SID: 162035170; 24850963; 24894411
• PubChem CID: 79040

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5709596
• LogD (pH = 7.4): 1.5709596
• Log P: 1.5709596
• Molar Refractivity: 34.392 cm^3
• Polarizability: 13.6392975 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 156-160 °C(lit.); 158-160°C; 158-160°C
• Flash Point: 123.8 °F; 51 °C; 51°C; 51°C(123°F)
• Density: 1.391; 1.394 g/mL at 25 °C(lit.)
• Refractive Index: 1.4460; n20/D 1.446; n20/D 1.446(lit.)

Safety Information

• Storage Warning: Flammable/Toxic/Irritant/Corrosive/Lachrymatory/Light Sensitive; IRRITANT
• RTECS: UA2451730
• European Hazard Symbols: Corrosive (C); X
• UN Number: 2920; UN1992
• German water hazard class: 3
• Hazard Class: 3; 8
• Packing Group: 2; III
• Risk Statements: 10-22-37/38-41; 10-34
• Safety Statements: 16-26-36/37/39-45; 23-26-36/37/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H314; H318-H315-H226-H302-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-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 2920 8/PG 2

Product Information

• Purity: ≥98.0% (GC); 95+%; 97%; 98%; 99%
• Grade: purum
• Linear Formula: CH3CHBrCOOC2H5

DETAILS

MP Biomedicals - 05208730

MP Biomedicals Rare Chemical collection

Sigma Aldrich - E14551

Packaging
25, 100, 250 g in glass bottle