ethyl 2-bromo(1,2-13C2)acetate

• ChemBase ID: 153061
• Molecular Formular: C4H7BrO2
• Molecular Mass: 168.98648968
• Monoisotopic Mass: 167.96965114
• SMILES: CCO[13C](=O)[13CH2]Br
• Canonical SMILES: CCO[13C](=O)[13CH2]Br
• InChI: InChI=1S/C4H7BrO2/c1-2-7-4(6)3-5/h2-3H2,1H3/i3+1,4+1
• InChIKey: PQJJJMRNHATNKG-CQDYUVAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-bromo(1,2-^1^3C₂)acetate
• IUPAC Traditional name: ethyl 2-bromo(1,2-^1^3C₂)acetate
• Synonyms: Ethyl bromoacetate-13C2; 溴乙酸乙酯-13C2

Database IDs

• CAS Number: 61898-49-5
• MDL Number: MFCD00000192
• Beilstein Number: 5328898
• PubChem SID: 162247201; 24857132; 24850302
• PubChem CID: 10899093

CALCULATED PROPERTIES

• 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
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 159 °C(lit.)
• Flash Point: 116.6 °F; 47 °C
• Density: 1.524 g/mL at 25 °C
• Mass Shift: M+2

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

• Purity: ≥97.0% (GC)
• Grade: purum
• Isotopic Purity: 98 atom % 13C; 99 atom % 13C
• Mol. Weight: mol wt 168.97 by atom % calculation
• Linear Formula: Br13CH2 13COOC2H5; Br13CH213COOCH2CH3

DETAILS

Sigma Aldrich - 283800

Packaging
1 g in ampule
250 mg 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.