ethyl 2-bromo(1-13C)acetate

• ChemBase ID: 138688
• Molecular Formular: C4H7BrO2
• Molecular Mass: 167.99383484
• Monoisotopic Mass: 166.9662963
• SMILES: CCO[13C](=O)CBr
• Canonical SMILES: CCO[13C](=O)CBr
• InChI: InChI=1S/C4H7BrO2/c1-2-7-4(6)3-5/h2-3H2,1H3/i4+1
• InChIKey: PQJJJMRNHATNKG-AZXPZELESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-bromo(1-^1^3C)acetate
• IUPAC Traditional name: ethyl 2-bromo(1-^1^3C)acetate
• Synonyms: Ethyl bromoacetate-1-13C; 溴乙酸乙酯-1-13C

Database IDs

• CAS Number: 61203-71-2
• MDL Number: MFCD00000194
• PubChem SID: 24857643; 162232939
• PubChem CID: 11469294

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0021954
• LogD (pH = 7.4): 1.0021954
• Log P: 1.0021954
• Molar Refractivity: 29.8981 cm^3
• Polarizability: 11.863835 Å^3
• Polar Surface Area: 26.3 Å^2

PROPERTIES

Physical Property

• Boiling Point: 159 °C(lit.)
• Flash Point: 118.4 °F; 48 °C
• Density: 1.515 g/mL at 25 °C
• Refractive Index: n20/D 1.451(lit.)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Highly toxic (T+)
• UN Number: 1603
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 26/27/28
• Safety Statements: 7/9-26-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H330
• GHS Precautionary statements: P260-P264-P280-P284-P301 + P310-P302 + P350
• RID/ADR: UN 1603 6.1/PG 2

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 167.98 by atom % calculation
• Linear Formula: BrCH213CO2C2H5

DETAILS

Sigma Aldrich - 293199

Packaging
1 g in ampule
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.