methyl 2-bromopropanoate

• ChemBase ID: 145351
• Molecular Formular: C4H7BrO2
• Molecular Mass: 167.00118
• Monoisotopic Mass: 165.96294146
• SMILES: CC(C(=O)OC)Br
• Canonical SMILES: COC(=O)C(Br)C
• InChI: InChI=1S/C4H7BrO2/c1-3(5)4(6)7-2/h3H,1-2H3
• InChIKey: ACEONLNNWKIPTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-bromopropanoate
• IUPAC Traditional name: methyl 2-bromopropanoate
• Synonyms: Methyl 2-bromopropionate; 2-Bromopropionic acid methyl ester; Methyl 2-bromopropanoate; 2-溴丙酸甲酯

Database IDs

• CAS Number: 5445-17-0
• EC Number: 226-642-3
• MDL Number: MFCD00000143
• Beilstein Number: 1720592
• PubChem SID: 24850199; 162239557; 24867942; 24885963
• PubChem CID: 95576

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2141516
• LogD (pH = 7.4): 1.2141516
• Log P: 1.2141516
• Molar Refractivity: 29.6434 cm^3
• Polarizability: 11.8653 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 51 °C/19 mmHg(lit.); 51-52°C/19mm
• Flash Point: 125.6 °F; 51°C(123°F); 52 °C
• Density: 1.497; 1.497 g/mL at 25 °C(lit.)
• Refractive Index: 1.4535; n20/D 1.451; n20/D 1.451(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2920; UN2924
• German water hazard class: 3
• Hazard Class: 3; 8
• Packing Group: 2; III
• Risk Statements: 10-34; 10-34-36/37
• Safety Statements: 16-26-27-36/37/39-45; 7-20-26-33-36/37/39-45-60
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H314-H335; H314-H318-H226
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-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: ≥97.0% (GC); ≥99.5% (GC); 95+%; 97%; 98%
• Grade: analytical standard; purum
• Packaging: ampule of 1000 mg
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3CHBrCO2CH3

DETAILS

Sigma Aldrich - 167185

Packaging
25, 100 g in glass bottle

Sigma Aldrich - 69695

Other Notes
standard for determination of haloacetic acids in water by gas chromatography according to DIN 38407-25