tert-butyl 2-bromo(2-13C)acetate

• ChemBase ID: 135245
• Molecular Formular: C6H11BrO2
• Molecular Mass: 196.04699484
• Monoisotopic Mass: 194.99759643
• SMILES: CC(C)(C)OC(=O)[13CH2]Br
• Canonical SMILES: Br[13CH2]C(=O)OC(C)(C)C
• InChI: InChI=1S/C6H11BrO2/c1-6(2,3)9-5(8)4-7/h4H2,1-3H3/i4+1
• InChIKey: BNWCETAHAJSBFG-AZXPZELESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-bromo(2-^1^3C)acetate
• IUPAC Traditional name: tert-butyl 2-bromo(2-^1^3C)acetate
• Synonyms: tert-Butyl bromoacetate-2-13C; 溴乙酸叔丁酯-2-13C

Database IDs

• MDL Number: MFCD04118154
• PubChem SID: 162229520
• PubChem CID: 71309173

CALCULATED PROPERTIES

• Log P: 1.699347
• Molar Refractivity: 38.9551 cm^3
• Polarizability: 15.423692 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.699347
• LogD (pH = 7.4): 1.699347

PROPERTIES

Physical Property

• Boiling Point: 50 °C/10 mmHg(lit.)
• Density: 1.328 g/mL at 25 °C
• Mass Shift: M+1

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 196.05 by atom % calculation
• Linear Formula: Br13CH2CO2C(CH3)3

DETAILS

Sigma Aldrich - 604208

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.