methyl 2-bromo(1-13C)acetate

• ChemBase ID: 135217
• Molecular Formular: C3H5BrO2
• Molecular Mass: 153.96725484
• Monoisotopic Mass: 152.95064624
• SMILES: CO[13C](=O)CBr
• Canonical SMILES: CO[13C](=O)CBr
• InChI: InChI=1S/C3H5BrO2/c1-6-3(5)2-4/h2H2,1H3/i3+1
• InChIKey: YDCHPLOFQATIDS-LBPDFUHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-bromo(1-^1^3C)acetate
• IUPAC Traditional name: methyl 2-bromo(1-^1^3C)acetate
• Synonyms: Methyl bromoacetate-1-13C; 溴乙酸甲酯-1-13C

Database IDs

• MDL Number: MFCD04118153
• PubChem SID: 162229492
• PubChem CID: 71309155

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.6453874
• LogD (pH = 7.4): 0.6453874
• Log P: 0.6453874
• Molar Refractivity: 25.1495 cm^3
• Polarizability: 10.105674 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 51-52 °C/15 mmHg(lit.)
• Flash Point: 147.2 °F; 64 °C
• Density: 1.618 g/mL at 25 °C(lit.)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Corrosive (C); Toxic (T)
• German water hazard class: 3
• Risk Statements: 25-34-37
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H314-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P310

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 153.96 by atom % calculation
• Linear Formula: BrCH213CO2CH3

DETAILS

Sigma Aldrich - 604194

Packaging
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.