methyl 2-bromo(2H2)acetate

• ChemBase ID: 150480
• Molecular Formular: C3H5BrO2
• Molecular Mass: 152.9746
• Monoisotopic Mass: 151.9472914
• SMILES: C(C(=O)OC)Br
• Canonical SMILES: COC(=O)CBr
• InChI: InChI=1S/C3H5BrO2/c1-6-3(5)2-4/h2H2,1H3
• InChIKey: YDCHPLOFQATIDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-bromo(^2H₂)acetate
• IUPAC Traditional name: methyl 2-bromo(^2H₂)acetate
• Synonyms: Methyl bromoacetate-2,2-d2; 溴乙酸甲酯-2,2-D2

Database IDs

• CAS Number: 163886-16-6
• MDL Number: MFCD00190481
• PubChem SID: 162244641; 24872547
• PubChem CID: 16213462

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: 10.099334 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: 1.637 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.458(lit.)
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2643
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• 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
• RID/ADR: UN 2643 6.1/PG 2

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 154.95 by atom % calculation
• Linear Formula: BrCD2CO2CH3

DETAILS

Sigma Aldrich - 490261

Packaging
5 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.